CID 15958111

Schembl14257616

Structural Information

Molecular Formula
C30H29N5O3
SMILES
C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)C6=CC=CC=C6
InChI
InChI=1S/C30H29N5O3/c36-29(34-26(30(37)38)15-21-16-31-25-14-8-7-13-22(21)25)24-18-33-35-27(20-11-5-2-6-12-20)23(17-32-28(24)35)19-9-3-1-4-10-19/h1,3-4,7-10,13-14,16-18,20,26,31H,2,5-6,11-12,15H2,(H,34,36)(H,37,38)/t26-/m0/s1
InChIKey
LBBUSCQDSDPCMY-SANMLTNESA-N
Compound name
(2S)-2-[(7-cyclohexyl-6-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

507.22705 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.23433 214.7
[M+Na]+ 530.21627 217.9
[M-H]- 506.21977 222.0
[M+NH4]+ 525.26087 218.0
[M+K]+ 546.19021 210.3
[M+H-H2O]+ 490.22431 202.8
[M+HCOO]- 552.22525 226.0
[M+CH3COO]- 566.24090 219.7
[M+Na-2H]- 528.20172 212.7
[M]+ 507.22650 212.0
[M]- 507.22760 212.0
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