PubChemLite - (2xi,20beta)-2,20-dihydroxy-3-oxo-12-ursen-28-oic acid (C30H46O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]2C3=CCC4[C@]([C@@]3(CC[C@]2(CC[C@]1(C)O)C(=O)O)C)(CCC5[C@@]4(CC(C(=O)C5(C)C)O)C)C

InChI

InChI=1S/C30H46O5/c1-17-22-18-8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)10-11-28(21,6)27(18,5)12-14-30(22,24(33)34)15-13-29(17,7)35/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19?,20?,21?,22+,26+,27-,28-,29+,30-/m1/s1

InChIKey

UYHSBQDAYWOYNS-LDQQKAIHSA-N

Compound name

(1R,2S,4aR,6aS,6bR,12aR,14bS)-2,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-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]+	487.34181	214.8
[M+Na]+	509.32375	221.1
[M-H]-	485.32725	214.9
[M+NH4]+	504.36835	235.6
[M+K]+	525.29769	215.9
[M+H-H2O]+	469.33179	207.1
[M+HCOO]-	531.33273	211.0
[M+CH3COO]-	545.34838	240.1
[M+Na-2H]-	507.30920	215.0
[M]+	486.33398	209.1
[M]-	486.33508	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.34181

214.8

[M+Na]+

509.32375

221.1

[M-H]-

485.32725

214.9

[M+NH4]+

504.36835

235.6

[M+K]+

525.29769

215.9

[M+H-H2O]+

469.33179

207.1

[M+HCOO]-

531.33273

211.0

[M+CH3COO]-

545.34838

240.1

[M+Na-2H]-

507.30920

215.0

[M]+

486.33398

209.1

[M]-

486.33508

209.1

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

(2xi,20beta)-2,20-dihydroxy-3-oxo-12-ursen-28-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe