PubChemLite - Sapotexanthin (C40H56O)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	553.44038	237.2
[M+Na]+	575.42232	236.8
[M-H]-	551.42582	239.8
[M+NH4]+	570.46692	249.7
[M+K]+	591.39626	226.3
[M+H-H2O]+	535.43036	232.6
[M+HCOO]-	597.43130	245.2
[M+CH3COO]-	611.44695	254.5
[M+Na-2H]-	573.40777	223.3
[M]+	552.43255	233.6
[M]-	552.43365	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.44038

237.2

[M+Na]+

575.42232

236.8

[M-H]-

551.42582

239.8

[M+NH4]+

570.46692

249.7

[M+K]+

591.39626

226.3

[M+H-H2O]+

535.43036

232.6

[M+HCOO]-

597.43130

245.2

[M+CH3COO]-

611.44695

254.5

[M+Na-2H]-

573.40777

223.3

[M]+

552.43255

233.6

[M]-

552.43365

233.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sapotexanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe