PubChemLite - Olean-12-en-28-oic acid, 3-amino- (C30H49NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)N

InChI

InChI=1S/C30H49NO2/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23H,9-18,31H2,1-7H3,(H,32,33)/t20-,21-,22+,23?,27-,28+,29+,30-/m0/s1

InChIKey

NTKPSHNEVGFVAA-CLLTUOGNSA-N

Compound name

(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-amino-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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]+	456.38362	211.4
[M+Na]+	478.36556	216.3
[M-H]-	454.36906	212.9
[M+NH4]+	473.41016	233.9
[M+K]+	494.33950	210.1
[M+H-H2O]+	438.37360	201.5
[M+HCOO]-	500.37454	210.5
[M+CH3COO]-	514.39019	216.1
[M+Na-2H]-	476.35101	210.9
[M]+	455.37579	202.4
[M]-	455.37689	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.38362

211.4

[M+Na]+

478.36556

216.3

[M-H]-

454.36906

212.9

[M+NH4]+

473.41016

233.9

[M+K]+

494.33950

210.1

[M+H-H2O]+

438.37360

201.5

[M+HCOO]-

500.37454

210.5

[M+CH3COO]-

514.39019

216.1

[M+Na-2H]-

476.35101

210.9

[M]+

455.37579

202.4

[M]-

455.37689

202.4

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

Olean-12-en-28-oic acid, 3-amino-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe