PubChemLite - Octadehydro-ss-carotene (C40H48)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H48/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/h11-24H,29-30H2,1-10H3/b12-11+,19-13+,20-14+,31-17+,32-18+,33-21+,34-22+

InChIKey

YIEZHIVCQXSQNO-ZKUOVEGJSA-N

Compound name

2,6,6-trimethyl-1-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohexa-1,3-diene

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]+	529.38288	232.7
[M+Na]+	551.36482	241.0
[M-H]-	527.36832	235.2
[M+NH4]+	546.40942	239.7
[M+K]+	567.33876	225.8
[M+H-H2O]+	511.37286	218.2
[M+HCOO]-	573.37380	234.2
[M+CH3COO]-	587.38945	252.5
[M+Na-2H]-	549.35027	221.7
[M]+	528.37505	222.8
[M]-	528.37615	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.38288

232.7

[M+Na]+

551.36482

241.0

[M-H]-

527.36832

235.2

[M+NH4]+

546.40942

239.7

[M+K]+

567.33876

225.8

[M+H-H2O]+

511.37286

218.2

[M+HCOO]-

573.37380

234.2

[M+CH3COO]-

587.38945

252.5

[M+Na-2H]-

549.35027

221.7

[M]+

528.37505

222.8

[M]-

528.37615

222.8

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

Octadehydro-ss-carotene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe