PubChemLite - Alpha-carotene (C40H56)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=CCCC2(C)C)C)/C)/C

InChI

InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1

InChIKey

ANVAOWXLWRTKGA-NTXLUARGSA-N

Compound name

1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

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]+	537.44548	245.7
[M+Na]+	559.42742	253.2
[M+NH4]+	554.47202	251.6
[M+K]+	575.40136	238.7
[M-H]-	535.43092	246.9
[M+Na-2H]-	557.41287	247.4
[M]+	536.43765	247.0
[M]-	536.43875	247.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.44548

245.7

[M+Na]+

559.42742

253.2

[M+NH4]+

554.47202

251.6

[M+K]+

575.40136

238.7

[M-H]-

535.43092

246.9

[M+Na-2H]-

557.41287

247.4

[M]+

536.43765

247.0

[M]-

536.43875

247.0

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

Alpha-carotene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe