CID 162672150

Chembl4792638

Structural Information

Molecular Formula
C55H76O8
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)C)O
InChI
InChI=1S/C55H76O8/c1-36(22-14-26-40(5)52(57)58)18-12-20-38(3)24-16-30-54(10)32-28-45-35-46(34-42(7)49(45)62-54)61-51-47-29-33-55(11,63-50(47)44(9)43(8)48(51)56)31-17-25-39(4)21-13-19-37(2)23-15-27-41(6)53(59)60/h18-19,24-27,34-35,56H,12-17,20-23,28-33H2,1-11H3,(H,57,58)(H,59,60)/b36-18+,37-19+,38-24+,39-25+,40-26+,41-27+/t54-,55-/m1/s1
InChIKey
RXOFSSKMMSCVSL-MWEOUSDPSA-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-2,7,8-trimethyl-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

864.554 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.56128 313.7
[M+Na]+ 887.54322 307.4
[M-H]- 863.54672 312.6
[M+NH4]+ 882.58782 282.1
[M+K]+ 903.51716 304.7
[M+H-H2O]+ 847.55126 305.3
[M+HCOO]- 909.55220 281.3
[M+CH3COO]- 923.56785 314.2
[M+Na-2H]- 885.52867 295.4
[M]+ 864.55345 318.2
[M]- 864.55455 318.2
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.