PubChemLite - Aurochrome (C40H56O2)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C/C=C(\C)/C=C\C=C(\C)/C1C=C2C(CCCC2(O1)C)(C)C)/C=C/C=C(/C)\C3C=C4C(CCCC4(O3)C)(C)C

InChI

InChI=1S/C40H56O2/c1-29(19-13-21-31(3)33-27-35-37(5,6)23-15-25-39(35,9)41-33)17-11-12-18-30(2)20-14-22-32(4)34-28-36-38(7,8)24-16-26-40(36,10)42-34/h11-14,17-22,27-28,33-34H,15-16,23-26H2,1-10H3/b12-11-,19-13-,20-14+,29-17+,30-18+,31-21-,32-22-

InChIKey

JLFOTJPFBATTLK-KBGQBOCOSA-N

Compound name

2-[(2Z,4Z,6E,8Z,10E,12E,14Z)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran

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]+	569.43532	244.7
[M+Na]+	591.41726	249.4
[M+NH4]+	586.46186	254.1
[M+K]+	607.39120	238.0
[M-H]-	567.42076	247.7
[M+Na-2H]-	589.40271	245.2
[M]+	568.42749	246.4
[M]-	568.42859	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.43532

244.7

[M+Na]+

591.41726

249.4

[M+NH4]+

586.46186

254.1

[M+K]+

607.39120

238.0

[M-H]-

567.42076

247.7

[M+Na-2H]-

589.40271

245.2

[M]+

568.42749

246.4

[M]-

568.42859

246.4

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

Aurochrome

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe