30-hydroxy-beta-amyrin (C30H50O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@](CC1C3=CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)CO

InChI

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

InChIKey

OYONPFUYHNGECE-CQYSPVIFSA-N

Compound name

(3S,6aR,6bS,8aS,11S,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,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]+	443.388346	211.2
[M+Na]+	465.370288	216.5
[M-H]-	441.373794	212.4
[M+NH4]+	460.414893	234.3
[M+K]+	481.344228	209.5
[M+H-H2O]+	425.378330	200.6
[M+HCOO]-	487.379271	209.5
[M+CH3COO]-	501.394921	216.1
[M+Na-2H]-	463.355736	211.2
[M]+	442.38052142	203.1
[M]-	442.38161858	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.388346

211.2

[M+Na]+

465.370288

216.5

[M-H]-

441.373794

212.4

[M+NH4]+

460.414893

234.3

[M+K]+

481.344228

209.5

[M+H-H2O]+

425.378330

200.6

[M+HCOO]-

487.379271

209.5

[M+CH3COO]-

501.394921

216.1

[M+Na-2H]-

463.355736

211.2

[M]+

442.38052142

203.1

[M]-

442.38161858

203.1

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

30-hydroxy-beta-amyrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe