CID 171118928

2'-isopentenyldehydrosaproxanthin

Structural Information

Molecular Formula
C45H62O2
SMILES
CC1=C(C(C=C(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(CC=C(C)C)C(C)(C)O)/C)/C
InChI
InChI=1S/C45H62O2/c1-34(2)26-29-41(45(11,12)47)30-27-38(6)24-17-23-37(5)22-15-20-35(3)18-13-14-19-36(4)21-16-25-39(7)28-31-43-40(8)32-42(46)33-44(43,9)10/h13-28,30-31,33,41,46-47H,29,32H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,30-27+,31-28+,35-18+,36-19+,37-22+,38-24+,39-25+
InChIKey
SKRRRHHYRQAZNI-LRVRPKNKSA-N
Compound name
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,3,5-trimethylcyclohexa-1,4-dien-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.475 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.48228 238.3
[M+Na]+ 657.46422 251.7
[M-H]- 633.46772 239.0
[M+NH4]+ 652.50882 248.6
[M+K]+ 673.43816 254.1
[M+H-H2O]+ 617.47226 238.4
[M+HCOO]- 679.47320 241.1
[M+CH3COO]- 693.48885 268.6
[M+Na-2H]- 655.44967 229.5
[M]+ 634.47445 236.4
[M]- 634.47555 236.4
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.