CID 126741248

Asp8302

Structural Information

Molecular Formula
C26H32ClN7O3S2
SMILES
C[C@@H]1CCCN1CC2=C(N=C(S2)NC(=O)C3=CN=C(C=N3)N4CCN([C@H](C4)C)CCC(=O)O)C5=CC(=CS5)Cl
InChI
InChI=1S/C26H32ClN7O3S2/c1-16-4-3-6-33(16)14-21-24(20-10-18(27)15-38-20)30-26(39-21)31-25(37)19-11-29-22(12-28-19)34-9-8-32(17(2)13-34)7-5-23(35)36/h10-12,15-17H,3-9,13-14H2,1-2H3,(H,35,36)(H,30,31,37)/t16-,17+/m1/s1
InChIKey
QEVOTPLHYBIHKJ-SJORKVTESA-N
Compound name
3-[(2S)-4-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

589.1697 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.17698 227.6
[M+Na]+ 612.15892 237.5
[M+NH4]+ 607.20352 231.4
[M+K]+ 628.13286 234.2
[M-H]- 588.16242 232.2
[M+Na-2H]- 610.14437 232.4
[M]+ 589.16915 231.0
[M]- 589.17025 231.0
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