PubChemLite - 115538-85-7 (C27H42O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)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/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1

InChIKey

SATGKQGFUDXGAX-MYWFJNCASA-N

Compound name

(6R)-6-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-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]+	431.31560	210.1
[M+Na]+	453.29754	211.3
[M-H]-	429.30104	210.2
[M+NH4]+	448.34214	226.8
[M+K]+	469.27148	205.9
[M+H-H2O]+	413.30558	204.8
[M+HCOO]-	475.30652	212.5
[M+CH3COO]-	489.32217	230.4
[M+Na-2H]-	451.28299	203.4
[M]+	430.30777	204.3
[M]-	430.30887	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.31560

210.1

[M+Na]+

453.29754

211.3

[M-H]-

429.30104

210.2

[M+NH4]+

448.34214

226.8

[M+K]+

469.27148

205.9

[M+H-H2O]+

413.30558

204.8

[M+HCOO]-

475.30652

212.5

[M+CH3COO]-

489.32217

230.4

[M+Na-2H]-

451.28299

203.4

[M]+

430.30777

204.3

[M]-

430.30887

204.3

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

115538-85-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe