CID 104903

Tirilazad

Structural Information

Molecular Formula
C38H52N6O2
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

compound 2d structure
4
Annotation Hits

398
References

4167
Patents

624.41516 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.