75879-79-7 (C21H30O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(C(=O)O)O)C)O

InChI

InChI=1S/C21H30O5/c1-20-8-7-12(22)9-11(20)3-4-13-14-5-6-15(18(24)19(25)26)21(14,2)10-16(23)17(13)20/h9,13-18,23-24H,3-8,10H2,1-2H3,(H,25,26)/t13-,14-,15+,16-,17+,18?,20-,21-/m0/s1

InChIKey

NCZRCNAAHNGILW-WVQAOHMYSA-N

Compound name

2-hydroxy-2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic 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]+	363.216596	187.4
[M+Na]+	385.198538	191.2
[M-H]-	361.202044	187.6
[M+NH4]+	380.243143	206.4
[M+K]+	401.172478	186.3
[M+H-H2O]+	345.206580	183.1
[M+HCOO]-	407.207521	191.7
[M+CH3COO]-	421.223171	212.2
[M+Na-2H]-	383.183986	185.0
[M]+	362.20877142	180.3
[M]-	362.20986858	180.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.216596

187.4

[M+Na]+

385.198538

191.2

[M-H]-

361.202044

187.6

[M+NH4]+

380.243143

206.4

[M+K]+

401.172478

186.3

[M+H-H2O]+

345.206580

183.1

[M+HCOO]-

407.207521

191.7

[M+CH3COO]-

421.223171

212.2

[M+Na-2H]-

383.183986

185.0

[M]+

362.20877142

180.3

[M]-

362.20986858

180.3

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

75879-79-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe