PubChemLite - 2-keto-a-carotene (C40H54O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=O)CC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(=CCCC2(C)C)C)/C)/C

InChI

InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-26-36-34(5)22-15-29-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-27-37-35(6)25-28-38(41)40(37,9)10/h11-14,16-24,26-27,36H,15,25,28-29H2,1-10H3/b12-11+,18-13+,19-14+,26-23+,27-24+,30-16+,31-17+,32-20+,33-21+

InChIKey

DRILQCFARFNRTI-VTSYBOBWSA-N

Compound name

2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-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]+	551.42478	234.2
[M+Na]+	573.40672	234.8
[M-H]-	549.41022	237.1
[M+NH4]+	568.45132	243.5
[M+K]+	589.38066	223.9
[M+H-H2O]+	533.41476	227.7
[M+HCOO]-	595.41570	242.4
[M+CH3COO]-	609.43135	257.3
[M+Na-2H]-	571.39217	220.9
[M]+	550.41695	230.8
[M]-	550.41805	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.42478

234.2

[M+Na]+

573.40672

234.8

[M-H]-

549.41022

237.1

[M+NH4]+

568.45132

243.5

[M+K]+

589.38066

223.9

[M+H-H2O]+

533.41476

227.7

[M+HCOO]-

595.41570

242.4

[M+CH3COO]-

609.43135

257.3

[M+Na-2H]-

571.39217

220.9

[M]+

550.41695

230.8

[M]-

550.41805

230.8

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

2-keto-a-carotene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe