PubChemLite - (3beta,4alpha,5alpha,24(28)z)-4,14-dimethylstigmasta-8,24(28)-dien-3-ol (C31H52O)

Structural Information

Molecular Formula

SMILES

C/C=C(/CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4C)O)C)C)C)\C(C)C

InChI

InChI=1S/C31H52O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h9,20-22,24-25,28,32H,10-19H2,1-8H3/b23-9-

InChIKey

WJNCLXFJDFOIKU-AQHIEDMUSA-N

Compound name

4,10,13,14-tetramethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

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	217.8
[M+Na]+	463.39104	219.3
[M-H]-	439.39454	219.0
[M+NH4]+	458.43564	237.2
[M+K]+	479.36498	212.2
[M+H-H2O]+	423.39908	211.7
[M+HCOO]-	485.40002	219.8
[M+CH3COO]-	499.41567	237.3
[M+Na-2H]-	461.37649	209.5
[M]+	440.40127	211.4
[M]-	440.40237	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.40910

217.8

[M+Na]+

463.39104

219.3

[M-H]-

439.39454

219.0

[M+NH4]+

458.43564

237.2

[M+K]+

479.36498

212.2

[M+H-H2O]+

423.39908

211.7

[M+HCOO]-

485.40002

219.8

[M+CH3COO]-

499.41567

237.3

[M+Na-2H]-

461.37649

209.5

[M]+

440.40127

211.4

[M]-

440.40237

211.4

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

(3beta,4alpha,5alpha,24(28)z)-4,14-dimethylstigmasta-8,24(28)-dien-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe