CID 102137885

2'-isopentenylsaproxanthin

Structural Information

Molecular Formula
C45H64O2
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(\C)/C=C/C=C(\C)/C=C/[C@H](CC=C(C)C)C(C)(C)O)/C)/C
InChI
InChI=1S/C45H64O2/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/h13-28,30-31,41-42,46-47H,29,32-33H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,30-27+,31-28+,35-18+,36-19+,37-22+,38-24+,39-25+/t41-,42+/m0/s1
InChIKey
ZNJFCHTZWZJRIK-INBUKFEZSA-N
Compound name
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-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]-3,5,5-trimethylcyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.49066 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.49794 241.6
[M+Na]+ 659.47988 254.7
[M-H]- 635.48338 242.2
[M+NH4]+ 654.52448 251.7
[M+K]+ 675.45382 257.5
[M+H-H2O]+ 619.48792 241.6
[M+HCOO]- 681.48886 244.4
[M+CH3COO]- 695.50451 269.1
[M+Na-2H]- 657.46533 232.4
[M]+ 636.49011 239.5
[M]- 636.49121 239.5
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.