CID 21773682

(5z)-3-[2-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-5-[(2e,4e,6e,8e,10e,12e)-13-[(4r)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenylidene]furan-2-one

Structural Information

Molecular Formula
C40H54O4
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C\2/C=C(C(=O)O2)CC[C@H]3C(=C[C@@H](CC3(C)C)O)C)/C)/C
InChI
InChI=1S/C40H54O4/c1-27(15-12-16-28(2)17-19-36-30(4)22-33(41)25-39(36,6)7)13-10-11-14-29(3)21-35-24-32(38(43)44-35)18-20-37-31(5)23-34(42)26-40(37,8)9/h10-17,19,21,23-24,33-34,37,41-42H,18,20,22,25-26H2,1-9H3/b11-10+,15-12+,19-17+,27-13+,28-16+,29-14+,35-21-/t33-,34+,37+/m1/s1
InChIKey
OIYDWWVQMPRJQY-IWEGAZGNSA-N
Compound name
(5Z)-3-[2-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-5-[(2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenylidene]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.4022 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.409476 248.2
[M+Na]+ 621.391418 249.8
[M-H]- 597.394924 253.4
[M+NH4]+ 616.436023 254.8
[M+K]+ 637.365358 241.0
[M+H-H2O]+ 581.399460 242.6
[M+HCOO]- 643.400401 254.1
[M+CH3COO]- 657.416051 261.9
[M+Na-2H]- 619.376866 233.7
[M]+ 598.40165142 246.3
[M]- 598.40274858 246.3
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.