CID 16224058

[1-(6-{6-[(1-methylethyl)amino]-1h-indazol-1-yl}pyrazin-2-yl)-1h-pyrrol-3-yl]acetic acid

Structural Information

Molecular Formula
C20H20N6O2
SMILES
CC(C)NC1=CC2=C(C=C1)C=NN2C3=NC(=CN=C3)N4C=CC(=C4)CC(=O)O
InChI
InChI=1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)
InChIKey
BBYRUZKRFAIQSR-UHFFFAOYSA-N
Compound name
2-[1-[6-[6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

376.16476 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.17204 187.8
[M+Na]+ 399.15398 196.5
[M-H]- 375.15748 192.8
[M+NH4]+ 394.19858 196.4
[M+K]+ 415.12792 190.4
[M+H-H2O]+ 359.16202 176.9
[M+HCOO]- 421.16296 205.6
[M+CH3COO]- 435.17861 196.9
[M+Na-2H]- 397.13943 188.6
[M]+ 376.16421 190.8
[M]- 376.16531 190.8
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