Refchem:924958 (C27H42O6)

Structural Information

Molecular Formula

SMILES

CC(CCC(=O)O)[C@@H]1CC(=O)[C@@]2([C@@]1(C[C@@H](C3=C2[C@H](CC4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)C)C

InChI

InChI=1S/C27H42O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-19,28-30H,7-13H2,1-6H3,(H,32,33)/t14?,15-,16-,17-,18?,19-,25-,26+,27-/m0/s1

InChIKey

WYUGOKWLBXFMGU-CGAVQWHESA-N

Compound name

4-[(3S,7S,10S,11S,13R,14R,17S)-3,7,11-trihydroxy-4,4,10,13,14-pentamethyl-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic 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]+	463.305406	209.5
[M+Na]+	485.287348	215.1
[M-H]-	461.290854	208.6
[M+NH4]+	480.331953	228.5
[M+K]+	501.261288	210.2
[M+H-H2O]+	445.295390	207.3
[M+HCOO]-	507.296331	210.1
[M+CH3COO]-	521.311981	233.5
[M+Na-2H]-	483.272796	206.3
[M]+	462.29758142	207.0
[M]-	462.29867858	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.305406

209.5

[M+Na]+

485.287348

215.1

[M-H]-

461.290854

208.6

[M+NH4]+

480.331953

228.5

[M+K]+

501.261288

210.2

[M+H-H2O]+

445.295390

207.3

[M+HCOO]-

507.296331

210.1

[M+CH3COO]-

521.311981

233.5

[M+Na-2H]-

483.272796

206.3

[M]+

462.29758142

207.0

[M]-

462.29867858

207.0

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

Refchem:924958

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe