PubChemLite - Lup-20(29)-en-28-oic acid, 2,3-dihydroxy- (C30H46O4)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@@H]1CC[C@]2(C1C3=CCC4[C@]([C@@]3(CC2)C)(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O

InChI

InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,18,20-24,31-32H,1,9-16H2,2-7H3,(H,33,34)/t18-,20+,21?,22?,23?,24-,27-,28+,29+,30-/m0/s1

InChIKey

YVFUWFRLVWFNLF-LAYMWGLGSA-N

Compound name

(1R,3aS,5aS,5bR,9R,10R,11aR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-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]+	471.34688	216.2
[M+Na]+	493.32882	221.1
[M-H]-	469.33232	216.2
[M+NH4]+	488.37342	237.6
[M+K]+	509.30276	214.1
[M+H-H2O]+	453.33686	210.7
[M+HCOO]-	515.33780	213.5
[M+CH3COO]-	529.35345	236.8
[M+Na-2H]-	491.31427	212.4
[M]+	470.33905	209.0
[M]-	470.34015	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.34688

216.2

[M+Na]+

493.32882

221.1

[M-H]-

469.33232

216.2

[M+NH4]+

488.37342

237.6

[M+K]+

509.30276

214.1

[M+H-H2O]+

453.33686

210.7

[M+HCOO]-

515.33780

213.5

[M+CH3COO]-

529.35345

236.8

[M+Na-2H]-

491.31427

212.4

[M]+

470.33905

209.0

[M]-

470.34015

209.0

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

Lup-20(29)-en-28-oic acid, 2,3-dihydroxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe