Hvibgcanobqdpu-uhfffaoysa-n (C27H42O4)

Structural Information

Molecular Formula

SMILES

CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)O

InChI

InChI=1S/C27H42O4/c1-16(23(29)30)18-10-14-27(7)20-8-9-21-24(3,4)22(31-17(2)28)12-13-25(21,5)19(20)11-15-26(18,27)6/h16,18,21-22H,8-15H2,1-7H3,(H,29,30)

InChIKey

HVIBGCANOBQDPU-UHFFFAOYSA-N

Compound name

2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic 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	206.0
[M+Na]+	453.297538	210.3
[M-H]-	429.301044	208.3
[M+NH4]+	448.342143	227.6
[M+K]+	469.271478	206.0
[M+H-H2O]+	413.305580	201.3
[M+HCOO]-	475.306521	210.0
[M+CH3COO]-	489.322171	231.3
[M+Na-2H]-	451.282986	202.6
[M]+	430.30777142	203.1
[M]-	430.30886858	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.315596

206.0

[M+Na]+

453.297538

210.3

[M-H]-

429.301044

208.3

[M+NH4]+

448.342143

227.6

[M+K]+

469.271478

206.0

[M+H-H2O]+

413.305580

201.3

[M+HCOO]-

475.306521

210.0

[M+CH3COO]-

489.322171

231.3

[M+Na-2H]-

451.282986

202.6

[M]+

430.30777142

203.1

[M]-

430.30886858

203.1

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

Hvibgcanobqdpu-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe