PubChemLite - A'-neo-26,28-dinorgammacer-9(11)-ene, 3-methoxy-13,17-dimethyl-, (3beta,21beta)- (C31H52O)

Structural Information

Molecular Formula

SMILES

CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)OC)C)C)C)C

InChI

InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3

InChIKey

MRNPHCMRIQYRFU-UHFFFAOYSA-N

Compound name

9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene

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]+	441.40910	212.8
[M+Na]+	463.39104	217.6
[M-H]-	439.39454	216.4
[M+NH4]+	458.43564	237.4
[M+K]+	479.36498	210.2
[M+H-H2O]+	423.39908	203.4
[M+HCOO]-	485.40002	214.6
[M+CH3COO]-	499.41567	218.7
[M+Na-2H]-	461.37649	208.6
[M]+	440.40127	207.0
[M]-	440.40237	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.40910

212.8

[M+Na]+

463.39104

217.6

[M-H]-

439.39454

216.4

[M+NH4]+

458.43564

237.4

[M+K]+

479.36498

210.2

[M+H-H2O]+

423.39908

203.4

[M+HCOO]-

485.40002

214.6

[M+CH3COO]-

499.41567

218.7

[M+Na-2H]-

461.37649

208.6

[M]+

440.40127

207.0

[M]-

440.40237

207.0

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

A'-neo-26,28-dinorgammacer-9(11)-ene, 3-methoxy-13,17-dimethyl-, (3beta,21beta)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe