PubChemLite - Unii-idw4rcm01l (C39H57N5O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=C(N=C(C=C1)N(CC)CC)N2CCN(CC2)CC(=O)[C@H]3[C@@H](C[C@@H]4[C@@]3(CC=C5[C@H]4CCC6=CC(=O)C=C[C@@]65C)C)C

InChI

InChI=1S/C39H57N5O2/c1-8-42(9-2)33-14-15-35(43(10-3)11-4)40-37(33)44-22-20-41(21-23-44)26-34(46)36-27(5)24-32-30-13-12-28-25-29(45)16-18-38(28,6)31(30)17-19-39(32,36)7/h14-18,25,27,30,32,36H,8-13,19-24,26H2,1-7H3/t27-,30-,32+,36-,38+,39+/m1/s1

InChIKey

AURBBRTXTSQWSZ-NLJYJMBESA-N

Compound name

(8S,10S,13S,14S,16R,17S)-17-[2-[4-[3,6-bis(diethylamino)pyridin-2-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]+	628.45851	259.2
[M+Na]+	650.44045	267.8
[M+NH4]+	645.48505	267.4
[M+K]+	666.41439	257.4
[M-H]-	626.44395	265.2
[M+Na-2H]-	648.42590	262.0
[M]+	627.45068	262.2
[M]-	627.45178	262.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.45851

259.2

[M+Na]+

650.44045

267.8

[M+NH4]+

645.48505

267.4

[M+K]+

666.41439

257.4

[M-H]-

626.44395

265.2

[M+Na-2H]-

648.42590

262.0

[M]+

627.45068

262.2

[M]-

627.45178

262.2

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

Unii-idw4rcm01l

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe