CID 387250

Nsc680826

Structural Information

Molecular Formula
C35H37ClN4O3
SMILES
CCCCC1=CC=C(C=C1)NC2=NC3=C(C=CN3C4CC(C(O4)COC5=CC=C(C=C5)C)OC6=CC=C(C=C6)C)C(=N2)Cl
InChI
InChI=1S/C35H37ClN4O3/c1-4-5-6-25-11-13-26(14-12-25)37-35-38-33(36)29-19-20-40(34(29)39-35)32-21-30(42-28-17-9-24(3)10-18-28)31(43-32)22-41-27-15-7-23(2)8-16-27/h7-20,30-32H,4-6,21-22H2,1-3H3,(H,37,38,39)
InChIKey
UDWRBGVUXXLRRZ-UHFFFAOYSA-N
Compound name
N-(4-butylphenyl)-4-chloro-7-[4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.25543 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.26271 249.7
[M+Na]+ 619.24465 256.5
[M-H]- 595.24815 263.1
[M+NH4]+ 614.28925 251.6
[M+K]+ 635.21859 248.8
[M+H-H2O]+ 579.25269 235.8
[M+HCOO]- 641.25363 261.4
[M+CH3COO]- 655.26928 255.3
[M+Na-2H]- 617.23010 243.4
[M]+ 596.25488 257.3
[M]- 596.25598 257.3
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.