CID 171119122

7,8 (or 7',8')-dihydrosarcinaxanthin

Structural Information

Molecular Formula
C50H74O2
SMILES
CC1=CCC(C(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CCC2C(=CCC(C2(C)C)CC=C(C)C)CO)/C)/C)(C)C)C/C=C(\C)/CO
InChI
InChI=1S/C50H74O2/c1-37(2)23-29-45-32-28-44(36-52)48(50(45,11)12)34-26-41(6)22-16-20-39(4)18-14-13-17-38(3)19-15-21-40(5)25-33-47-43(8)27-31-46(49(47,9)10)30-24-42(7)35-51/h13-25,27-28,33,45-48,51-52H,26,29-32,34-36H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,38-17+,39-18+,40-21+,41-22+,42-24+
InChIKey
MSJWGAGMECPCRZ-KHWOCVRXSA-N
Compound name
(E)-4-[5-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[2-(hydroxymethyl)-6,6-dimethyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.5689 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.57618 274.0
[M+Na]+ 729.55812 272.2
[M-H]- 705.56162 256.4
[M+NH4]+ 724.60272 267.4
[M+K]+ 745.53206 258.0
[M+H-H2O]+ 689.56616 268.2
[M+HCOO]- 751.56710 266.2
[M+CH3COO]- 765.58275 285.3
[M+Na-2H]- 727.54357 253.3
[M]+ 706.56835 256.2
[M]- 706.56945 256.2
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.