PubChemLite - 7,8-dihydroparasiloxanthin (C40H60O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)O)(C)C)CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CCC2=C(CC(CC2(C)C)O)C)\C)\C)/C)/C

InChI

InChI=1S/C40H60O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,21-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+

InChIKey

DCNLLBVWQNTIMR-PJQROKOUSA-N

Compound name

4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

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]+	573.46663	252.1
[M+Na]+	595.44857	258.2
[M+NH4]+	590.49317	256.6
[M+K]+	611.42251	245.9
[M-H]-	571.45207	251.9
[M+Na-2H]-	593.43402	251.8
[M]+	572.45880	252.7
[M]-	572.45990	252.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.46663

252.1

[M+Na]+

595.44857

258.2

[M+NH4]+

590.49317

256.6

[M+K]+

611.42251

245.9

[M-H]-

571.45207

251.9

[M+Na-2H]-

593.43402

251.8

[M]+

572.45880

252.7

[M]-

572.45990

252.7

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

7,8-dihydroparasiloxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe