PubChemLite - U-74389g (C37H50N6O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC=C3[C@H]([C@@H]1CC[C@@H]2C(=O)CN4CCN(CC4)C5=NC(=NC(=C5)N6CCCC6)N7CCCC7)CCC8=CC(=O)C=C[C@@]83C

InChI

InChI=1S/C37H50N6O2/c1-36-13-11-27(44)23-26(36)7-8-28-29-9-10-31(37(29,2)14-12-30(28)36)32(45)25-40-19-21-42(22-20-40)34-24-33(41-15-3-4-16-41)38-35(39-34)43-17-5-6-18-43/h11-13,23-24,28-29,31H,3-10,14-22,25H2,1-2H3/t28-,29-,31+,36-,37-/m0/s1

InChIKey

LBGLGTAQLROFTM-IVXSZDMTSA-N

Compound name

(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-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]+	611.40682	247.6
[M+Na]+	633.38876	246.6
[M-H]-	609.39226	254.7
[M+NH4]+	628.43336	251.1
[M+K]+	649.36270	238.3
[M+H-H2O]+	593.39680	230.3
[M+HCOO]-	655.39774	243.7
[M+CH3COO]-	669.41339	247.3
[M+Na-2H]-	631.37421	231.0
[M]+	610.39899	235.2
[M]-	610.40009	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.40682

247.6

[M+Na]+

633.38876

246.6

[M-H]-

609.39226

254.7

[M+NH4]+

628.43336

251.1

[M+K]+

649.36270

238.3

[M+H-H2O]+

593.39680

230.3

[M+HCOO]-

655.39774

243.7

[M+CH3COO]-

669.41339

247.3

[M+Na-2H]-

631.37421

231.0

[M]+

610.39899

235.2

[M]-

610.40009

235.2

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

U-74389g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe