PubChemLite - Schembl16431162 (C31H54O)

Structural Information

Molecular Formula

SMILES

CC1C[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C(C1)(C)C)C)C)C(C)(C)O)C)C

InChI

InChI=1S/C31H54O/c1-20-18-26(2,3)23-14-17-31(9)25(29(23,7)19-20)11-10-24-28(6)15-12-21(27(4,5)32)22(28)13-16-30(24,31)8/h20-25,32H,10-19H2,1-9H3/t20?,21-,22-,23-,24+,25+,28-,29-,30+,31+/m0/s1

InChIKey

LVYYDGVGABMKTF-LQARYLMDSA-N

Compound name

2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,10,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-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]+	443.42476	215.0
[M+Na]+	465.40670	219.2
[M-H]-	441.41020	216.9
[M+NH4]+	460.45130	238.9
[M+K]+	481.38064	211.5
[M+H-H2O]+	425.41474	207.0
[M+HCOO]-	487.41568	213.3
[M+CH3COO]-	501.43133	220.0
[M+Na-2H]-	463.39215	212.3
[M]+	442.41693	206.7
[M]-	442.41803	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.42476

215.0

[M+Na]+

465.40670

219.2

[M-H]-

441.41020

216.9

[M+NH4]+

460.45130

238.9

[M+K]+

481.38064

211.5

[M+H-H2O]+

425.41474

207.0

[M+HCOO]-

487.41568

213.3

[M+CH3COO]-

501.43133

220.0

[M+Na-2H]-

463.39215

212.3

[M]+

442.41693

206.7

[M]-

442.41803

206.7

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

Schembl16431162

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe