PubChemLite - Anhydrorhodovibrin (C41H58O)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)OC)/C)/C)/C)C

InChI

InChI=1S/C41H58O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-22,24-32H,14,23,33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+

InChIKey

OCDSWQXGIQUZCF-AGVJHCIFSA-N

Compound name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene

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]+	567.45608	235.0
[M+Na]+	589.43802	241.6
[M+NH4]+	584.48262	238.3
[M+K]+	605.41196	239.3
[M-H]-	565.44152	230.7
[M+Na-2H]-	587.42347	239.3
[M]+	566.44825	235.1
[M]-	566.44935	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.45608

235.0

[M+Na]+

589.43802

241.6

[M+NH4]+

584.48262

238.3

[M+K]+

605.41196

239.3

[M-H]-

565.44152

230.7

[M+Na-2H]-

587.42347

239.3

[M]+

566.44825

235.1

[M]-

566.44935

235.1

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

Anhydrorhodovibrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe