PubChemLite - Digitoxigenin 3-acetylaminoacetate (C27H39NO6)

Structural Information

Molecular Formula

SMILES

CC(=O)NCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)C

InChI

InChI=1S/C27H39NO6/c1-16(29)28-14-24(31)34-19-6-9-25(2)18(13-19)4-5-22-21(25)7-10-26(3)20(8-11-27(22,26)32)17-12-23(30)33-15-17/h12,18-22,32H,4-11,13-15H2,1-3H3,(H,28,29)/t18-,19+,20-,21?,22?,25+,26-,27+/m1/s1

InChIKey

KQQSYNFZOHWYHT-VHNHFDOCSA-N

Compound name

[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-acetamidoacetate

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]+	474.28502	212.6
[M+Na]+	496.26696	214.3
[M-H]-	472.27046	218.0
[M+NH4]+	491.31156	229.7
[M+K]+	512.24090	211.0
[M+H-H2O]+	456.27500	207.5
[M+HCOO]-	518.27594	217.5
[M+CH3COO]-	532.29159	236.4
[M+Na-2H]-	494.25241	208.8
[M]+	473.27719	207.6
[M]-	473.27829	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.28502

212.6

[M+Na]+

496.26696

214.3

[M-H]-

472.27046

218.0

[M+NH4]+

491.31156

229.7

[M+K]+

512.24090

211.0

[M+H-H2O]+

456.27500

207.5

[M+HCOO]-

518.27594

217.5

[M+CH3COO]-

532.29159

236.4

[M+Na-2H]-

494.25241

208.8

[M]+

473.27719

207.6

[M]-

473.27829

207.6

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

Digitoxigenin 3-acetylaminoacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe