PubChemLite - Amarouciaxanthin a (C40H54O5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)CC([C@]1(CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C=C2[C@](C[C@H](CC2(C)C)O)(C)O)/C)/C)O)(C)C

InChI

InChI=1S/C40H54O5/c1-28(17-13-18-30(3)21-22-36-37(6,7)24-34(42)26-39(36,10)44)15-11-12-16-29(2)19-14-20-31(4)35(43)27-40(45)32(5)23-33(41)25-38(40,8)9/h11-21,23,34,42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,34-,39+,40+/m0/s1

InChIKey

NBAOGGCOLYTLDU-MEPQDIAVSA-N

Compound name

None

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]+	615.40438	235.1
[M+Na]+	637.38632	236.2
[M-H]-	613.38982	234.3
[M+NH4]+	632.43092	243.1
[M+K]+	653.36026	228.2
[M+H-H2O]+	597.39436	233.7
[M+HCOO]-	659.39530	237.6
[M+CH3COO]-	673.41095	260.2
[M+Na-2H]-	635.37177	223.8
[M]+	614.39655	231.7
[M]-	614.39765	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.40438

235.1

[M+Na]+

637.38632

236.2

[M-H]-

613.38982

234.3

[M+NH4]+

632.43092

243.1

[M+K]+

653.36026

228.2

[M+H-H2O]+

597.39436

233.7

[M+HCOO]-

659.39530

237.6

[M+CH3COO]-

673.41095

260.2

[M+Na-2H]-

635.37177

223.8

[M]+

614.39655

231.7

[M]-

614.39765

231.7

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

Amarouciaxanthin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe