PubChemLite - (5r,5'r,6s,8'r)-luteochrome (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)\C=C/C34C(CCCC3(O4)C)(C)C

InChI

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

InChIKey

HSOIPJLINDKQOV-VCAYJPBHSA-N

Compound name

4,4,7a-trimethyl-2-[(2Z,4E,6E,8Z,10E,12E,14Z,16Z)-6,11,15-trimethyl-17-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-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	235.3
[M+Na]+	591.41726	242.8
[M+NH4]+	586.46186	246.4
[M+K]+	607.39120	229.8
[M-H]-	567.42076	245.6
[M+Na-2H]-	589.40271	240.8
[M]+	568.42749	241.0
[M]-	568.42859	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.43532

235.3

[M+Na]+

591.41726

242.8

[M+NH4]+

586.46186

246.4

[M+K]+

607.39120

229.8

[M-H]-

567.42076

245.6

[M+Na-2H]-

589.40271

240.8

[M]+

568.42749

241.0

[M]-

568.42859

241.0

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

(5r,5'r,6s,8'r)-luteochrome

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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