PubChemLite - Olean-18-en-28-oic acid, 6-hydroxy-3-oxo-, (5.xi.,6.beta.,9.xi.,13.xi.)- (C30H46O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@]3(CCC(C=C3C1CCC4[C@]2(C[C@H](C5[C@@]4(CCC(=O)C5(C)C)C)O)C)(C)C)C(=O)O

InChI

InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h16,18,20-21,23,31H,8-15,17H2,1-7H3,(H,33,34)/t18?,20-,21?,23?,27-,28-,29-,30+/m1/s1

InChIKey

WHCVLLICQVBWRA-ULJGTINHSA-N

Compound name

(4aS,6aR,6bR,8R,12aR)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-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]+	471.34688	212.2
[M+Na]+	493.32882	218.2
[M-H]-	469.33232	213.4
[M+NH4]+	488.37342	234.1
[M+K]+	509.30276	212.6
[M+H-H2O]+	453.33686	203.3
[M+HCOO]-	515.33780	209.9
[M+CH3COO]-	529.35345	217.2
[M+Na-2H]-	491.31427	212.3
[M]+	470.33905	205.9
[M]-	470.34015	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.34688

212.2

[M+Na]+

493.32882

218.2

[M-H]-

469.33232

213.4

[M+NH4]+

488.37342

234.1

[M+K]+

509.30276

212.6

[M+H-H2O]+

453.33686

203.3

[M+HCOO]-

515.33780

209.9

[M+CH3COO]-

529.35345

217.2

[M+Na-2H]-

491.31427

212.3

[M]+

470.33905

205.9

[M]-

470.34015

205.9

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

Olean-18-en-28-oic acid, 6-hydroxy-3-oxo-, (5.xi.,6.beta.,9.xi.,13.xi.)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe