CID 162666467

Chembl4784567

Structural Information

Molecular Formula
C54H74O8
SMILES
CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C(=O)O)OC3=C(C=C(C4=C3CC[C@@](O4)(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C(=O)O)C)O
InChI
InChI=1S/C54H74O8/c1-36(21-13-25-40(5)51(56)57)17-11-19-38(3)23-15-29-53(9)31-27-44-35-45(33-42(7)48(44)61-53)60-50-46-28-32-54(10,62-49(46)43(8)34-47(50)55)30-16-24-39(4)20-12-18-37(2)22-14-26-41(6)52(58)59/h17-18,23-26,33-35,55H,11-16,19-22,27-32H2,1-10H3,(H,56,57)(H,58,59)/b36-17+,37-18+,38-23+,39-24+,40-25+,41-26+/t53-,54-/m1/s1
InChIKey
TTXVKRPIKWUXMT-FDVAQWHMSA-N
Compound name
(2E,6E,10E)-13-[(2R)-6-[[(2R)-2-[(3E,7E,11E)-12-carboxy-4,8-dimethyltrideca-3,7,11-trienyl]-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-5-yl]oxy]-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

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.54568 311.2
[M+Na]+ 873.52762 304.6
[M-H]- 849.53112 310.1
[M+NH4]+ 868.57222 277.9
[M+K]+ 889.50156 301.8
[M+H-H2O]+ 833.53566 302.7
[M+HCOO]- 895.53660 303.4
[M+CH3COO]- 909.55225 310.2
[M+Na-2H]- 871.51307 293.8
[M]+ 850.53785 315.0
[M]- 850.53895 315.0
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.