PubChemLite - Methyl ursolate (C31H50O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC

InChI

InChI=1S/C31H50O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-25,32H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1

InChIKey

YCBSMEKEDOHEQI-QHQGJMPNSA-N

Compound name

methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

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]+	471.38328	216.2
[M+Na]+	493.36522	220.6
[M-H]-	469.36872	218.1
[M+NH4]+	488.40982	237.0
[M+K]+	509.33916	214.9
[M+H-H2O]+	453.37326	206.3
[M+HCOO]-	515.37420	214.6
[M+CH3COO]-	529.38985	220.9
[M+Na-2H]-	491.35067	214.1
[M]+	470.37545	209.6
[M]-	470.37655	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.38328

216.2

[M+Na]+

493.36522

220.6

[M-H]-

469.36872

218.1

[M+NH4]+

488.40982

237.0

[M+K]+

509.33916

214.9

[M+H-H2O]+

453.37326

206.3

[M+HCOO]-

515.37420

214.6

[M+CH3COO]-

529.38985

220.9

[M+Na-2H]-

491.35067

214.1

[M]+

470.37545

209.6

[M]-

470.37655

209.6

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

Methyl ursolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe