PubChemLite - Tirilazad (C38H52N6O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3=CC[C@@]2([C@H]1C(=O)CN5CCN(CC5)C6=NC(=NC(=C6)N7CCCC7)N8CCCC8)C)C

InChI

InChI=1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26-,29-,31+,35-,37+,38+/m1/s1

InChIKey

RBKASMJPSJDQKY-RBFSKHHSSA-N

Compound name

(8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-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]+	625.42244	252.4
[M+Na]+	647.40438	251.9
[M-H]-	623.40788	259.7
[M+NH4]+	642.44898	255.7
[M+K]+	663.37832	243.4
[M+H-H2O]+	607.41242	235.5
[M+HCOO]-	669.41336	248.2
[M+CH3COO]-	683.42901	252.0
[M+Na-2H]-	645.38983	234.8
[M]+	624.41461	240.7
[M]-	624.41571	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.42244

252.4

[M+Na]+

647.40438

251.9

[M-H]-

623.40788

259.7

[M+NH4]+

642.44898

255.7

[M+K]+

663.37832

243.4

[M+H-H2O]+

607.41242

235.5

[M+HCOO]-

669.41336

248.2

[M+CH3COO]-

683.42901

252.0

[M+Na-2H]-

645.38983

234.8

[M]+

624.41461

240.7

[M]-

624.41571

240.7

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

Tirilazad

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe