Lup-20(30)-en-29-oic acid, 3-hydroxy-, (3.beta.,5.xi.,9.xi.,13.xi.,18.xi.)- (C30H48O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H](C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=C)C(=O)O

InChI

InChI=1S/C30H48O3/c1-18(25(32)33)19-10-13-27(4)16-17-29(6)20(24(19)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20?,21?,22?,23-,24?,27+,28-,29+,30+/m0/s1

InChIKey

JIKATBILIOXIMO-ULHDTYABSA-N

Compound name

2-[(1R,3aR,5aR,5bR,9S,11aR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enoic 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]+	457.367626	215.2
[M+Na]+	479.349568	218.9
[M-H]-	455.353074	215.8
[M+NH4]+	474.394173	237.5
[M+K]+	495.323508	211.5
[M+H-H2O]+	439.357610	208.6
[M+HCOO]-	501.358551	212.5
[M+CH3COO]-	515.374201	219.6
[M+Na-2H]-	477.335016	210.4
[M]+	456.35980142	206.1
[M]-	456.36089858	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.367626

215.2

[M+Na]+

479.349568

218.9

[M-H]-

455.353074

215.8

[M+NH4]+

474.394173

237.5

[M+K]+

495.323508

211.5

[M+H-H2O]+

439.357610

208.6

[M+HCOO]-

501.358551

212.5

[M+CH3COO]-

515.374201

219.6

[M+Na-2H]-

477.335016

210.4

[M]+

456.35980142

206.1

[M]-

456.36089858

206.1

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

Lup-20(30)-en-29-oic acid, 3-hydroxy-, (3.beta.,5.xi.,9.xi.,13.xi.,18.xi.)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe