1246298-64-5 (C27H42O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-22,24,28H,5-14H2,1-4H3,(H,30,31)/t16-,17-,19+,20-,21+,22+,24+,26+,27-/m1/s1

InChIKey

QOEPZHFZXUROGV-BXDHRDAUSA-N

Compound name

(2R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic 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]+	431.315596	210.1
[M+Na]+	453.297538	211.3
[M-H]-	429.301044	210.2
[M+NH4]+	448.342143	226.8
[M+K]+	469.271478	205.9
[M+H-H2O]+	413.305580	204.8
[M+HCOO]-	475.306521	212.5
[M+CH3COO]-	489.322171	230.4
[M+Na-2H]-	451.282986	203.4
[M]+	430.30777142	204.3
[M]-	430.30886858	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.315596

210.1

[M+Na]+

453.297538

211.3

[M-H]-

429.301044

210.2

[M+NH4]+

448.342143

226.8

[M+K]+

469.271478

205.9

[M+H-H2O]+

413.305580

204.8

[M+HCOO]-

475.306521

212.5

[M+CH3COO]-

489.322171

230.4

[M+Na-2H]-

451.282986

203.4

[M]+

430.30777142

204.3

[M]-

430.30886858

204.3

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

1246298-64-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe