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]+ 567.41963 240.4
[M+Na]+ 589.40157 241.0
[M-H]- 565.40507 242.2
[M+NH4]+ 584.44617 248.3
[M+K]+ 605.37551 230.5
[M+H-H2O]+ 549.40961 233.8
[M+HCOO]- 611.41055 248.5
[M+CH3COO]- 625.42620 258.0
[M+Na-2H]- 587.38702 227.5
[M]+ 566.41180 238.8
[M]- 566.41290 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.