PubChemLite - Ns00117007 (C38H52N6O3)

Structural Information

Molecular Formula

SMILES

CC1CC2C3CC(C4=CC(=O)C=CC4(C3=CCC2(C1C(=O)CN5CCN(CC5)C6=NC(=NC(=C6)N7CCCC7)N8CCCC8)C)C)O

InChI

InChI=1S/C38H52N6O3/c1-25-20-29-27-22-31(46)30-21-26(45)8-10-37(30,2)28(27)9-11-38(29,3)35(25)32(47)24-41-16-18-43(19-17-41)34-23-33(42-12-4-5-13-42)39-36(40-34)44-14-6-7-15-44/h8-10,21,23,25,27,29,31,35,46H,4-7,11-20,22,24H2,1-3H3

InChIKey

VDRMYIRMMZPUDN-UHFFFAOYSA-N

Compound name

17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-6-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[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]+	641.41738	254.3
[M+Na]+	663.39932	253.8
[M-H]-	639.40282	261.0
[M+NH4]+	658.44392	256.6
[M+K]+	679.37326	245.8
[M+H-H2O]+	623.40736	238.8
[M+HCOO]-	685.40830	248.8
[M+CH3COO]-	699.42395	253.6
[M+Na-2H]-	661.38477	236.8
[M]+	640.40955	243.0
[M]-	640.41065	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.41738

254.3

[M+Na]+

663.39932

253.8

[M-H]-

639.40282

261.0

[M+NH4]+

658.44392

256.6

[M+K]+

679.37326

245.8

[M+H-H2O]+

623.40736

238.8

[M+HCOO]-

685.40830

248.8

[M+CH3COO]-

699.42395

253.6

[M+Na-2H]-

661.38477

236.8

[M]+

640.40955

243.0

[M]-

640.41065

243.0

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

Ns00117007

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe