PubChemLite - Hydroxysintaxanthin 5,6-epoxide (C31H42O3)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C)/C=C/C=C(/C)\C=C\C12C(CC(CC1(O2)C)O)(C)C

InChI

InChI=1S/C31H42O3/c1-23(13-9-10-14-24(2)17-12-18-26(4)27(5)32)15-11-16-25(3)19-20-31-29(6,7)21-28(33)22-30(31,8)34-31/h9-20,28,33H,21-22H2,1-8H3/b10-9-,15-11+,17-12+,20-19+,23-13+,24-14+,25-16-,26-18+

InChIKey

HPOMATRGLHSHPK-MBEKKZSISA-N

Compound name

(3E,5E,7E,9Z,11E,13E,15Z,17E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-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]+	463.32068	213.1
[M+Na]+	485.30262	220.2
[M+NH4]+	480.34722	220.1
[M+K]+	501.27656	210.7
[M-H]-	461.30612	218.6
[M+Na-2H]-	483.28807	216.1
[M]+	462.31285	216.8
[M]-	462.31395	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.32068

213.1

[M+Na]+

485.30262

220.2

[M+NH4]+

480.34722

220.1

[M+K]+

501.27656

210.7

[M-H]-

461.30612

218.6

[M+Na-2H]-

483.28807

216.1

[M]+

462.31285

216.8

[M]-

462.31395

216.8

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

Hydroxysintaxanthin 5,6-epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe