PubChemLite - 24-hydroxy-beta-amyrin (C30H50O2)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC(CC2)(C)C)C

InChI

InChI=1S/C30H50O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1

InChIKey

NTWLPZMPTFQYQI-FLZFTVBESA-N

Compound name

(3S,4S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-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]+	443.38835	211.2
[M+Na]+	465.37029	216.5
[M-H]-	441.37379	212.4
[M+NH4]+	460.41489	234.3
[M+K]+	481.34423	209.5
[M+H-H2O]+	425.37833	200.6
[M+HCOO]-	487.37927	209.5
[M+CH3COO]-	501.39492	216.1
[M+Na-2H]-	463.35574	211.2
[M]+	442.38052	203.1
[M]-	442.38162	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.38835

211.2

[M+Na]+

465.37029

216.5

[M-H]-

441.37379

212.4

[M+NH4]+

460.41489

234.3

[M+K]+

481.34423

209.5

[M+H-H2O]+

425.37833

200.6

[M+HCOO]-

487.37927

209.5

[M+CH3COO]-

501.39492

216.1

[M+Na-2H]-

463.35574

211.2

[M]+

442.38052

203.1

[M]-

442.38162

203.1

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

24-hydroxy-beta-amyrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe