CID 6851740

Ispinesib

Structural Information

Molecular Formula
C30H33ClN4O2
SMILES
CC1=CC=C(C=C1)C(=O)N(CCCN)[C@@H](C2=NC3=C(C=CC(=C3)Cl)C(=O)N2CC4=CC=CC=C4)C(C)C
InChI
InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
InChIKey
QJZRFPJCWMNVAV-HHHXNRCGSA-N
Compound name
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

71
References

1895
Patents

516.2292 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.23648 228.8
[M+Na]+ 539.21842 243.8
[M+NH4]+ 534.26302 234.6
[M+K]+ 555.19236 234.7
[M-H]- 515.22192 235.6
[M+Na-2H]- 537.20387 236.7
[M]+ 516.22865 233.2
[M]- 516.22975 233.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe