CID 472422

(2s)-n-[(1s,2r)-3-[(2-acetamido-4-methyl-thiazol-5-yl)sulfonyl-benzyl-amino]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C37H39N7O7S2
SMILES
CC1=C(SC(=N1)NC(=O)C)S(=O)(=O)N(CC2=CC=CC=C2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C37H39N7O7S2/c1-23-36(52-37(39-23)40-24(2)45)53(50,51)44(21-26-13-7-4-8-14-26)22-32(46)30(19-25-11-5-3-6-12-25)42-35(49)31(20-33(38)47)43-34(48)29-18-17-27-15-9-10-16-28(27)41-29/h3-18,30-32,46H,19-22H2,1-2H3,(H2,38,47)(H,42,49)(H,43,48)(H,39,40,45)/t30-,31-,32+/m0/s1
InChIKey
CATUTHVPOXDWEI-OWHBQTKESA-N
Compound name
(2S)-N-[(2S,3R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl-benzylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.2352 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.24248 260.4
[M+Na]+ 780.22442 270.8
[M-H]- 756.22792 264.9
[M+NH4]+ 775.26902 266.9
[M+K]+ 796.19836 261.0
[M+H-H2O]+ 740.23246 240.1
[M+HCOO]- 802.23340 267.6
[M+CH3COO]- 816.24905 293.0
[M+Na-2H]- 778.20987 283.6
[M]+ 757.23465 312.6
[M]- 757.23575 312.6
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.