Dtxsid001188360 (C22H30O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@H]3[C@@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C

InChI

InChI=1S/C22H30O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-17,19,23,25,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17-,19-,20+,21+,22+/m1/s1

InChIKey

WNYLPFCKNQAAMB-JPDWDDBRSA-N

Compound name

(8S,9S,10R,11R,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

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]+	375.216596	189.4
[M+Na]+	397.198538	196.3
[M-H]-	373.202044	190.6
[M+NH4]+	392.243143	210.5
[M+K]+	413.172478	190.7
[M+H-H2O]+	357.206580	185.2
[M+HCOO]-	419.207521	195.9
[M+CH3COO]-	433.223171	214.8
[M+Na-2H]-	395.183986	189.4
[M]+	374.20877142	185.8
[M]-	374.20986858	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.216596

189.4

[M+Na]+

397.198538

196.3

[M-H]-

373.202044

190.6

[M+NH4]+

392.243143

210.5

[M+K]+

413.172478

190.7

[M+H-H2O]+

357.206580

185.2

[M+HCOO]-

419.207521

195.9

[M+CH3COO]-

433.223171

214.8

[M+Na-2H]-

395.183986

189.4

[M]+

374.20877142

185.8

[M]-

374.20986858

185.8

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

Dtxsid001188360

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe