CID 51042208

Sapotexanthin

Structural Information

Molecular Formula
C40H56O
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@@]2(CCCC2(C)C)C)/C)/C
InChI
InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-26-36-35(5)23-15-28-38(36,6)7)17-11-12-18-32(2)20-14-22-34(4)25-27-37(41)40(10)30-16-29-39(40,8)9/h11-14,17-22,24-27H,15-16,23,28-30H2,1-10H3/b12-11+,19-13+,20-14+,26-24+,27-25+,31-17+,32-18+,33-21+,34-22+/t40-/m0/s1
InChIKey
YWYZMPABROOXTM-BKGWKKLQSA-N
Compound name
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexen-1-yl)-1-[(1R)-1,2,2-trimethylcyclopentyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

552.4331 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.44038 245.9
[M+Na]+ 575.42232 250.1
[M+NH4]+ 570.46692 251.8
[M+K]+ 591.39626 237.7
[M-H]- 551.42582 245.0
[M+Na-2H]- 573.40777 247.0
[M]+ 552.43255 246.0
[M]- 552.43365 246.0
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.