CID 90091729

Pq7xm37mvw

Structural Information

Molecular Formula
C35H42N7O4
SMILES
CCC(C)OC(=O)OC[N+]1(CCN(CC1)CC2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5)C
InChI
InChI=1S/C35H41N7O4/c1-5-26(3)46-35(44)45-24-42(4)19-17-41(18-20-42)23-27-9-11-28(12-10-27)33(43)38-30-13-8-25(2)32(21-30)40-34-37-16-14-31(39-34)29-7-6-15-36-22-29/h6-16,21-22,26H,5,17-20,23-24H2,1-4H3,(H-,37,38,39,40,43)/p+1
InChIKey
LDGNUHRHJMYMRG-UHFFFAOYSA-O
Compound name
butan-2-yl [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl carbonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

624.32983 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.33711 248.1
[M+Na]+ 647.31905 262.6
[M+NH4]+ 642.36365 252.5
[M+K]+ 663.29299 254.3
[M-H]- 623.32255 256.8
[M+Na-2H]- 645.30450 259.5
[M]+ 624.32928 252.8
[M]- 624.33038 252.8
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

patents stripe