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]+ 599.40948 248.2
[M+Na]+ 621.39142 249.8
[M-H]- 597.39492 253.4
[M+NH4]+ 616.43602 254.8
[M+K]+ 637.36536 241.0
[M+H-H2O]+ 581.39946 242.6
[M+HCOO]- 643.40040 254.1
[M+CH3COO]- 657.41605 261.9
[M+Na-2H]- 619.37687 233.7
[M]+ 598.40165 246.3
[M]- 598.40275 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.