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]+ 599.40948 240.8
[M+Na]+ 621.39142 242.4
[M-H]- 597.39492 240.6
[M+NH4]+ 616.43602 246.8
[M+K]+ 637.36536 232.2
[M+H-H2O]+ 581.39946 236.5
[M+HCOO]- 643.40040 245.0
[M+CH3COO]- 657.41605 261.4
[M+Na-2H]- 619.37687 225.8
[M]+ 598.40165 237.8
[M]- 598.40275 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