CID 5458854

Viriplanin a

Structural Information

Molecular Formula
C80H111N3O34
SMILES
CC1C(C(CC(O1)OC2C(OC(CC2(C)N=O)OC3C(OC(CC3O)O[C@H]4[C@H](C[C@@H]5CC6=C7C(=C(C=C6[C@]4(O5)C)O)C(=O)C8=C(C7=O)C=C9[C@H]([C@](C[C@@H](C9=C8O)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC(=O)/C(=C/C(=O)O)/C)OC)(C)N=O)O)O)(C)O)C(=O)OC)N(C)C)C)C)O)O
InChI
InChI=1S/C80H111N3O34/c1-30(17-51(89)90)75(95)116-71-35(6)106-56(26-49(71)100-15)114-73-37(8)108-58(29-78(73,10)82-99)111-69-33(4)104-53(24-47(69)87)110-68-32(3)103-52(23-46(68)86)109-50-27-79(11,97)63(76(96)101-16)40-20-41-61(66(93)59(40)50)67(94)62-44(84)21-42-39(60(62)65(41)92)18-38-19-43(83(13)14)74(80(42,12)117-38)115-55-25-48(88)70(34(5)105-55)112-57-28-77(9,81-98)72(36(7)107-57)113-54-22-45(85)64(91)31(2)102-54/h17,20-21,31-38,43,45-50,52-58,63-64,68-74,84-88,91,93,97H,18-19,22-29H2,1-16H3,(H,89,90)/b30-17+/t31?,32?,33?,34?,35?,36?,37?,38-,43-,45?,46?,47?,48?,49?,50-,52?,53?,54?,55?,56?,57?,58?,63-,64?,68?,69?,70?,71?,72?,73?,74-,77?,78?,79+,80+/m0/s1
InChIKey
BYKZIESBUJUBPO-DQCTYACXSA-N
Compound name
(E)-4-[6-[6-[6-[6-[[(1R,10S,12R,13R,21S,23S,24S)-24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6-dimethyl-4-nitrosooxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12-trihydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-25-oxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrosooxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-3-methyl-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

1657.705 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1658.7123 407.8
[M+Na]+ 1680.6942 410.2
[M-H]- 1656.6977 412.5
[M+NH4]+ 1675.7388 410.6
[M+K]+ 1696.6682 401.7
[M+H-H2O]+ 1640.7023 412.4
[M+HCOO]- 1702.7032 408.5
[M+CH3COO]- 1716.7189 407.8
[M+Na-2H]- 1678.6797 441.2
[M]+ 1657.7045 421.2
[M]- 1657.7055 421.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.