CID 162922967

(2z,5e,7e,9e,11e,13e,15e,17e)-3-(acetyloxymethyl)-18-[(1r)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-7,12,16-trimethyloctadeca-2,5,7,9,11,13,15,17-octaenoic acid

Structural Information

Molecular Formula
C33H42O6
SMILES
CC1=CC(=O)CC([C@@]1(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C/C(=C/C(=O)O)/COC(=O)C)/C)/C)O)(C)C
InChI
InChI=1S/C33H42O6/c1-24(12-8-9-13-25(2)16-11-17-29(21-31(36)37)23-39-28(5)34)14-10-15-26(3)18-19-33(38)27(4)20-30(35)22-32(33,6)7/h8-16,18-21,38H,17,22-23H2,1-7H3,(H,36,37)/b9-8+,14-10+,16-11+,19-18+,24-12+,25-13+,26-15+,29-21-/t33-/m0/s1
InChIKey
PXIAYYSYXOBGLA-IYHIIZRQSA-N
Compound name
(2Z,5E,7E,9E,11E,13E,15E,17E)-3-(acetyloxymethyl)-18-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-7,12,16-trimethyloctadeca-2,5,7,9,11,13,15,17-octaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.29816 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.30544 219.5
[M+Na]+ 557.28738 231.6
[M-H]- 533.29088 222.5
[M+NH4]+ 552.33198 230.0
[M+K]+ 573.26132 219.1
[M+H-H2O]+ 517.29542 221.3
[M+HCOO]- 579.29636 226.6
[M+CH3COO]- 593.31201 244.3
[M+Na-2H]- 555.27283 214.1
[M]+ 534.29761 217.0
[M]- 534.29871 217.0
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.