CID 162667224

Chembl4786473

Structural Information

Molecular Formula
C54H74O8
SMILES
CC1=CC(=C(C2=C1O[C@@](CC2)(CC/C=C(/CC/C=C(/CC/C=C(/C(=O)O)\C)\C)\C)C)C3=C(C=C(C4=C3CC[C@](O4)(CC/C=C(/CC/C=C(/CC/C=C(/C(=O)O)\C)\C)\C)C)C)O)O
InChI
InChI=1S/C54H74O8/c1-35(21-13-25-39(5)51(57)58)17-11-19-37(3)23-15-29-53(9)31-27-43-47(45(55)33-41(7)49(43)61-53)48-44-28-32-54(10,62-50(44)42(8)34-46(48)56)30-16-24-38(4)20-12-18-36(2)22-14-26-40(6)52(59)60/h17-18,23-26,33-34,55-56H,11-16,19-22,27-32H2,1-10H3,(H,57,58)(H,59,60)/b35-17+,36-18+,37-23+,38-24+,39-25+,40-26+/t53-,54-/m1/s1
InChIKey
KYVZYZCIOZZMDQ-SPKLKURASA-N
Compound name
(2E,6E,10E)-13-[(2R)-5-[(2R)-2-[(3E,7E,11E)-12-carboxy-4,8-dimethyltrideca-3,7,11-trienyl]-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-5-yl]-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

850.5384 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.54568 310.3
[M+Na]+ 873.52762 304.0
[M-H]- 849.53112 308.2
[M+NH4]+ 868.57222 274.8
[M+K]+ 889.50156 301.1
[M+H-H2O]+ 833.53566 302.5
[M+HCOO]- 895.53660 301.0
[M+CH3COO]- 909.55225 310.2
[M+Na-2H]- 871.51307 292.1
[M]+ 850.53785 312.9
[M]- 850.53895 312.9
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.