CID 135125140

Mutant idh1-in-6

Structural Information

Molecular Formula
C28H36N6O3
SMILES
CCN1C2=NC(=NC=C2COC1=O)N[C@@H](C)C3=CC=C(C=C3)[C@H](CC4CC4)N5CCN(CC5)C(=O)C=C
InChI
InChI=1S/C28H36N6O3/c1-4-25(35)33-14-12-32(13-15-33)24(16-20-6-7-20)22-10-8-21(9-11-22)19(3)30-27-29-17-23-18-37-28(36)34(5-2)26(23)31-27/h4,8-11,17,19-20,24H,1,5-7,12-16,18H2,2-3H3,(H,29,30,31)/t19-,24-/m0/s1
InChIKey
AFGYODUJVVOZAX-CYFREDJKSA-N
Compound name
7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

63
Patents

504.28488 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.29216 223.0
[M+Na]+ 527.27410 235.7
[M+NH4]+ 522.31870 227.1
[M+K]+ 543.24804 231.0
[M-H]- 503.27760 234.9
[M+Na-2H]- 525.25955 229.0
[M]+ 504.28433 229.0
[M]- 504.28543 229.0
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