5,6:5',6'-diseco-b,b-carotene-5,5',6,6'-tetrone (C40H56O4)

Structural Information

Molecular Formula

SMILES

CC(=O)CCCC(C)(C)C(=O)/C=C/C(=C/C=C/C(=C/C=C\C=C(\C)/C=C/C=C(\C)/C=C\C(=O)C(C)(C)CCCC(=O)C)/C)/C

InChI

InChI=1S/C40H56O4/c1-31(19-13-21-33(3)25-27-37(43)39(7,8)29-15-23-35(5)41)17-11-12-18-32(2)20-14-22-34(4)26-28-38(44)40(9,10)30-16-24-36(6)42/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11-,19-13+,20-14+,27-25-,28-26+,31-17-,32-18+,33-21+,34-22+

InChIKey

UQKVQNUNGXYNOJ-KQXPAGOKSA-N

Compound name

(8Z,10E,12E,14Z,16Z,18E,20E,22E,24E)-6,6,10,14,19,23,27,27-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene-2,7,26,31-tetrone

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]+	601.425126	235.0
[M+Na]+	623.407068	248.9
[M-H]-	599.410574	240.5
[M+NH4]+	618.451673	253.3
[M+K]+	639.381008	252.9
[M+H-H2O]+	583.415110	236.0
[M+HCOO]-	645.416051	236.0
[M+CH3COO]-	659.431701	264.2
[M+Na-2H]-	621.392516	228.5
[M]+	600.41730142	238.2
[M]-	600.41839858	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.425126

235.0

[M+Na]+

623.407068

248.9

[M-H]-

599.410574

240.5

[M+NH4]+

618.451673

253.3

[M+K]+

639.381008

252.9

[M+H-H2O]+

583.415110

236.0

[M+HCOO]-

645.416051

236.0

[M+CH3COO]-

659.431701

264.2

[M+Na-2H]-

621.392516

228.5

[M]+

600.41730142

238.2

[M]-

600.41839858

238.2

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

5,6:5',6'-diseco-b,b-carotene-5,5',6,6'-tetrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe