PubChemLite - Sutinasterol (C31H52O)

Structural Information

Molecular Formula

SMILES

CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C(C)C

InChI

InChI=1S/C31H52O/c1-8-23(22(5)20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(32)15-17-30(24,6)29(26)16-18-31(27,28)7/h12,20-21,23-25,27-29,32H,5,8-11,13-19H2,1-4,6-7H3/t21-,23-,24+,25+,27-,28+,29+,30+,31-/m1/s1

InChIKey

ALRMQDKADQHRGT-BARFHZGGSA-N

Compound name

(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-7-methyl-6-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[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	220.5
[M+Na]+	463.39104	219.3
[M-H]-	439.39454	220.9
[M+NH4]+	458.43564	237.3
[M+K]+	479.36498	212.6
[M+H-H2O]+	423.39908	214.0
[M+HCOO]-	485.40002	221.3
[M+CH3COO]-	499.41567	238.0
[M+Na-2H]-	461.37649	210.2
[M]+	440.40127	212.6
[M]-	440.40237	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.40910

220.5

[M+Na]+

463.39104

219.3

[M-H]-

439.39454

220.9

[M+NH4]+

458.43564

237.3

[M+K]+

479.36498

212.6

[M+H-H2O]+

423.39908

214.0

[M+HCOO]-

485.40002

221.3

[M+CH3COO]-

499.41567

238.0

[M+Na-2H]-

461.37649

210.2

[M]+

440.40127

212.6

[M]-

440.40237

212.6

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

Sutinasterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe