CID 6912777

Quartromicin a1

Structural Information

Molecular Formula
C77H102O30
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)C=O)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/C77H102O30/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/h10-20,25-29,36-39,44-60,65-70,80-91,96-99H,21-24,30-33H2,1-9H3/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
FLUFBWHKKGTRPN-MNKRQEGKSA-N
Compound name
(7E,19E,21E,33E,45E,47E)-9,11,23,25,35,37,49,51-octahydroxy-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-4,30-dicarbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

1506.6456 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1507.6529 348.2
[M+Na]+ 1529.6348 356.4
[M-H]- 1505.6383 353.1
[M+NH4]+ 1524.6794 351.9
[M+K]+ 1545.6088 348.9
[M+H-H2O]+ 1489.6429 341.7
[M+HCOO]- 1551.6438 351.0
[M+CH3COO]- 1565.6595 351.5
[M+Na-2H]- 1527.6203 363.9
[M]+ 1506.6451 357.6
[M]- 1506.6461 357.6
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.