Ns00117486 (C38H52N6O3)

Structural Information

Molecular Formula

SMILES

CC1CC2C3CCC4=CC(=O)C=CC4(C3=CCC2(C1C(=O)CN5CCN(CC5)C6=CC(=NC(=N6)N7CCCC7)N8CCC(C8)O)C)C

InChI

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

InChIKey

KPYNFQOGMHAHOB-UHFFFAOYSA-N

Compound name

17-[2-[4-[6-(3-hydroxypyrrolidin-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]acetyl]-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]+	641.417376	254.3
[M+Na]+	663.399318	253.8
[M-H]-	639.402824	261.0
[M+NH4]+	658.443923	256.6
[M+K]+	679.373258	245.8
[M+H-H2O]+	623.407360	238.8
[M+HCOO]-	685.408301	248.8
[M+CH3COO]-	699.423951	253.6
[M+Na-2H]-	661.384766	236.8
[M]+	640.40955142	243.0
[M]-	640.41064858	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.417376

254.3

[M+Na]+

663.399318

253.8

[M-H]-

639.402824

261.0

[M+NH4]+

658.443923

256.6

[M+K]+

679.373258

245.8

[M+H-H2O]+

623.407360

238.8

[M+HCOO]-

685.408301

248.8

[M+CH3COO]-

699.423951

253.6

[M+Na-2H]-

661.384766

236.8

[M]+

640.40955142

243.0

[M]-

640.41064858

243.0

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

Ns00117486

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe