PubChemLite - 1474-10-8 (C23H34O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H34O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h4,16-19,25,27H,5-13H2,1-3H3/t16-,17+,18-,19-,21-,22-,23-/m0/s1

InChIKey

PIGIYBRGSJKHQI-ZGIWMXSJSA-N

Compound name

[2-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

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]+	391.24791	196.5
[M+Na]+	413.22985	200.2
[M-H]-	389.23335	197.6
[M+NH4]+	408.27445	216.8
[M+K]+	429.20379	195.7
[M+H-H2O]+	373.23789	191.4
[M+HCOO]-	435.23883	201.6
[M+CH3COO]-	449.25448	217.9
[M+Na-2H]-	411.21530	195.1
[M]+	390.24008	191.8
[M]-	390.24118	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.24791

196.5

[M+Na]+

413.22985

200.2

[M-H]-

389.23335

197.6

[M+NH4]+

408.27445

216.8

[M+K]+

429.20379

195.7

[M+H-H2O]+

373.23789

191.4

[M+HCOO]-

435.23883

201.6

[M+CH3COO]-

449.25448

217.9

[M+Na-2H]-

411.21530

195.1

[M]+

390.24008

191.8

[M]-

390.24118

191.8

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

1474-10-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe