CID 87458836

Schembl2949908

Structural Information

Molecular Formula
C40H54O4
SMILES
CC1=C(C(C(CC1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)C(C(C2(C)C)O)O)C)/C)/C
InChI
InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-24-33-31(5)23-26-35(41)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-25-34-32(6)36(42)37(43)38(44)40(34,9)10/h11-22,24-25,35,37-38,41,43-44H,23,26H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,25-22+,27-15+,28-16+,29-19+,30-20+
InChIKey
OLIAXBXWEYGVEK-DCHHKURBSA-N
Compound name
5,6-dihydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

598.4022 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.409476 240.8
[M+Na]+ 621.391418 242.4
[M-H]- 597.394924 240.6
[M+NH4]+ 616.436023 246.8
[M+K]+ 637.365358 232.2
[M+H-H2O]+ 581.399460 236.5
[M+HCOO]- 643.400401 245.0
[M+CH3COO]- 657.416051 261.4
[M+Na-2H]- 619.376866 225.8
[M]+ 598.40165142 237.8
[M]- 598.40274858 237.8
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

patents stripe