CID 6912812

Quartromicin a2

Structural Information

Molecular Formula
C77H104O30
SMILES
CC1CC23C(/C=C/C=C(/C(C4C(OC5(C4=O)CC(C(=CC5(/C=C/C(C6C(OC7(C6=O)CC(C(=CC7(/C=C/C=C(/C(C8C(OC9(C8=O)CC(C(=CC9(/C=C/C(C(C2=O)C(O3)O)O)C)CO)C)O)O)\C)C)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C)O)O)C)C=O)C)O)O)\C)C=C1CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C77H104O30/c1-34-12-10-14-44-20-40(32-100-69-59(90)57(88)55(86)47(30-80)102-69)36(3)21-74(44)61(92)49(65(96)104-74)45(82)15-18-72(8)25-41(28-78)38(5)23-77(72)64(95)52(68(99)107-77)54(85)35(2)13-11-17-71(7)27-43(33-101-70-60(91)58(89)56(87)48(31-81)103-70)39(6)24-75(71)62(93)50(66(97)105-75)46(83)16-19-73(9)26-42(29-79)37(4)22-76(73)63(94)51(53(34)84)67(98)106-76/h10-20,25-27,29,36-39,44-60,65-70,78,80-91,96-99H,21-24,28,30-33H2,1-9H3/b14-10+,17-11+,18-15+,19-16+,34-12+,35-13+/t36?,37?,38?,39?,44?,45?,46?,47-,48-,49?,50?,51?,52?,53?,54?,55+,56+,57+,58+,59-,60-,65?,66?,67?,68?,69+,70+,71?,72?,73?,74?,75?,76?,77?/m1/s1
InChIKey
IPNHJDRWAPDVOK-MNKRQEGKSA-N
Compound name
(7E,19E,21E,33E,45E,47E)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-53,54,55,56-tetraoxo-16,42-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

1508.6613 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1509.6686 350.1
[M+Na]+ 1531.6505 358.5
[M-H]- 1507.6540 354.9
[M+NH4]+ 1526.6951 353.8
[M+K]+ 1547.6245 351.3
[M+H-H2O]+ 1491.6586 343.6
[M+HCOO]- 1553.6595 352.8
[M+CH3COO]- 1567.6752 353.3
[M+Na-2H]- 1529.6360 365.9
[M]+ 1508.6608 359.3
[M]- 1508.6618 359.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.