CID 46700782

Razuprotafib

Structural Information

Molecular Formula
C26H26N4O6S3
SMILES
COC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)NS(=O)(=O)O)C3=CSC(=N3)C4=CC=CS4
InChI
InChI=1S/C26H26N4O6S3/c1-36-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(22-16-38-25(28-22)23-8-5-13-37-23)14-18-9-11-19(12-10-18)30-39(33,34)35/h2-13,16,20-21,30H,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34,35)/t20-,21-/m0/s1
InChIKey
KWJDHELCGJFUHW-SFTDATJTSA-N
Compound name
[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

17
References

469
Patents

586.10144 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.10872 232.0
[M+Na]+ 609.09066 234.2
[M-H]- 585.09416 240.7
[M+NH4]+ 604.13526 235.6
[M+K]+ 625.06460 228.2
[M+H-H2O]+ 569.09870 224.9
[M+HCOO]- 631.09964 238.9
[M+CH3COO]- 645.11529 248.8
[M+Na-2H]- 607.07611 233.7
[M]+ 586.10089 236.0
[M]- 586.10199 236.0
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

No patent data available for this compound.