CID 14656535

(1r,4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol

Structural Information

Molecular Formula
C30H42O2
SMILES
CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CO)/C)/C)(C)C)O
InChI
InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-20,28-29,31-32H,21-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-,29-/m0/s1
InChIKey
NAYOIRJPBVKAOP-IZBCYEQHSA-N
Compound name
(1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.31848 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.32576 211.9
[M+Na]+ 457.30770 213.3
[M-H]- 433.31120 210.2
[M+NH4]+ 452.35230 222.7
[M+K]+ 473.28164 203.9
[M+H-H2O]+ 417.31574 206.7
[M+HCOO]- 479.31668 221.7
[M+CH3COO]- 493.33233 228.8
[M+Na-2H]- 455.29315 201.4
[M]+ 434.31793 208.6
[M]- 434.31903 208.6
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

No patent data available for this compound.