PubChemLite - Schembl29392160 (C34H64N4O2)

Structural Information

Molecular Formula

SMILES

CC(CCC(=O)NCCCNCCCCNCCCN)[C@H]1CCC2[C@@]1(CCC3C2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C

InChI

InChI=1S/C34H64N4O2/c1-25(8-13-32(40)38-23-7-22-37-20-5-4-19-36-21-6-18-35)29-11-12-30-28-10-9-26-24-27(39)14-16-33(26,2)31(28)15-17-34(29,30)3/h25-31,36-37,39H,4-24,35H2,1-3H3,(H,38,40)/t25?,26-,27-,28?,29-,30?,31?,33+,34-/m1/s1

InChIKey

JOBWYIRBBJNYPJ-RJUINLFHSA-N

Compound name

N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4-[(3R,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

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]+	561.51018	235.8
[M+Na]+	583.49212	229.6
[M-H]-	559.49562	233.6
[M+NH4]+	578.53672	246.0
[M+K]+	599.46606	223.6
[M+H-H2O]+	543.50016	228.1
[M+HCOO]-	605.50110	240.0
[M+CH3COO]-	619.51675	267.0
[M+Na-2H]-	581.47757	229.7
[M]+	560.50235	227.3
[M]-	560.50345	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.51018

235.8

[M+Na]+

583.49212

229.6

[M-H]-

559.49562

233.6

[M+NH4]+

578.53672

246.0

[M+K]+

599.46606

223.6

[M+H-H2O]+

543.50016

228.1

[M+HCOO]-

605.50110

240.0

[M+CH3COO]-

619.51675

267.0

[M+Na-2H]-

581.47757

229.7

[M]+

560.50235

227.3

[M]-

560.50345

227.3

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

Schembl29392160

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe