CID 3086600

120551-91-9

Structural Information

Molecular Formula
C30H52ClN5O3
SMILES
CCCCCCCCCCCC[C@H](C1=NN=C2N1NC(=C2Cl)C)N(CCCCCCCC)C(=O)CCC(=O)O
InChI
InChI=1S/C30H52ClN5O3/c1-4-6-8-10-12-13-14-15-16-18-20-25(29-32-33-30-28(31)24(3)34-36(29)30)35(26(37)21-22-27(38)39)23-19-17-11-9-7-5-2/h25,34H,4-23H2,1-3H3,(H,38,39)/t25-/m1/s1
InChIKey
JLBWHIMLDQBJMT-RUZDIDTESA-N
Compound name
4-[[(1R)-1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecyl]-octylamino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.37585 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.38313 247.2
[M+Na]+ 588.36507 248.2
[M-H]- 564.36857 243.7
[M+NH4]+ 583.40967 250.8
[M+K]+ 604.33901 241.4
[M+H-H2O]+ 548.37311 236.6
[M+HCOO]- 610.37405 254.2
[M+CH3COO]- 624.38970 256.5
[M+Na-2H]- 586.35052 237.3
[M]+ 565.37530 258.7
[M]- 565.37640 258.7
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.