PubChemLite - Alpha-boswellic acid (C30H48O3)

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)C(=O)O)O)C)C)[C@@H]1CC(CC2)(C)C)C

InChI

InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22+,23+,26+,27+,28+,29+,30+/m0/s1

InChIKey

BZXULBWGROURAF-IKNLXHIFSA-N

Compound name

(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-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]+	457.36763	212.6
[M+Na]+	479.34957	217.6
[M-H]-	455.35307	213.5
[M+NH4]+	474.39417	234.9
[M+K]+	495.32351	211.6
[M+H-H2O]+	439.35761	202.9
[M+HCOO]-	501.35855	210.0
[M+CH3COO]-	515.37420	217.2
[M+Na-2H]-	477.33502	212.3
[M]+	456.35980	204.8
[M]-	456.36090	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.36763

212.6

[M+Na]+

479.34957

217.6

[M-H]-

455.35307

213.5

[M+NH4]+

474.39417

234.9

[M+K]+

495.32351

211.6

[M+H-H2O]+

439.35761

202.9

[M+HCOO]-

501.35855

210.0

[M+CH3COO]-

515.37420

217.2

[M+Na-2H]-

477.33502

212.3

[M]+

456.35980

204.8

[M]-

456.36090

204.8

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

Alpha-boswellic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe