CID 21773679

(2z,4e,6e,8e,10e,12e,14e,16e)-17-[(4r)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethyl-2-[2-[(1s)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]ethyl]heptadeca-2,4,6,8,10,12,14,16-octaenal

Structural Information

Molecular Formula
C40H54O2
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/C=C(/CC[C@H]2C(=CC=CC2(C)C)C)\C=O)/C)/C
InChI
InChI=1S/C40H54O2/c1-30(17-12-18-32(3)22-24-38-34(5)27-36(42)28-40(38,8)9)15-10-11-16-31(2)19-13-21-35(29-41)23-25-37-33(4)20-14-26-39(37,6)7/h10-22,24,26,29,36-37,42H,23,25,27-28H2,1-9H3/b11-10+,17-12+,19-13+,24-22+,30-15+,31-16+,32-18+,35-21-/t36-,37+/m1/s1
InChIKey
FXJMSBSQWHKYLZ-CKTNFUTISA-N
Compound name
(2Z,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethyl-2-[2-[(1S)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]ethyl]heptadeca-2,4,6,8,10,12,14,16-octaenal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.41235 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.419626 240.4
[M+Na]+ 589.401568 241.0
[M-H]- 565.405074 242.2
[M+NH4]+ 584.446173 248.3
[M+K]+ 605.375508 230.5
[M+H-H2O]+ 549.409610 233.8
[M+HCOO]- 611.410551 248.5
[M+CH3COO]- 625.426201 258.0
[M+Na-2H]- 587.387016 227.5
[M]+ 566.41180142 238.8
[M]- 566.41289858 238.8
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.