CID 6912778

Quartromicin d1

Structural Information

Molecular Formula
C65H82O20
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)O)O)C)C=O)C)O)O)\C)C=C1CO
InChI
InChI=1S/C65H82O20/c1-32-12-10-14-42-20-38(28-66)34(3)21-62(42)51(74)45(55(78)82-62)43(70)15-18-60(8)26-40(30-68)37(6)24-65(60)54(77)48(58(81)85-65)50(73)33(2)13-11-17-59(7)25-39(29-67)35(4)22-63(59)52(75)46(56(79)83-63)44(71)16-19-61(9)27-41(31-69)36(5)23-64(61)53(76)47(49(32)72)57(80)84-64/h10-20,25-27,30-31,34-37,42-50,55-58,66-67,70-73,78-81H,21-24,28-29H2,1-9H3/b14-10+,17-11+,18-15+,19-16+,32-12+,33-13+
InChIKey
NYWUYXFHJFSSBL-BMOXXYDWSA-N
Compound name
(7E,19E,21E,33E,45E,47E)-9,11,23,25,35,37,49,51-octahydroxy-16,42-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-53,54,55,56-tetraoxo-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

6
Patents

1182.5399 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1183.5472 322.7
[M+Na]+ 1205.5291 330.1
[M-H]- 1181.5326 326.3
[M+NH4]+ 1200.5737 325.7
[M+K]+ 1221.5031 321.9
[M+H-H2O]+ 1165.5372 309.6
[M+HCOO]- 1227.5381 325.5
[M+CH3COO]- 1241.5538 326.9
[M+Na-2H]- 1203.5146 332.1
[M]+ 1182.5394 333.7
[M]- 1182.5404 333.7
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.