CID 509735

Schembl13480130

Structural Information

Molecular Formula
C29H35N5O7S3
SMILES
CCOC(=O)NC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O)CC(C)C
InChI
InChI=1S/C29H35N5O7S3/c1-4-40-29(37)33-27-31-23-11-10-22(13-26(23)43-27)44(38,39)34(15-19(2)3)16-25(35)24(12-20-8-6-5-7-9-20)32-28(36)41-17-21-14-30-18-42-21/h5-11,13-14,18-19,24-25,35H,4,12,15-17H2,1-3H3,(H,32,36)(H,31,33,37)/t24-,25+/m0/s1
InChIKey
PJNMOTCAYROHNX-LOSJGSFVSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-(ethoxycarbonylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

661.16986 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.17714 246.2
[M+Na]+ 684.15908 245.5
[M-H]- 660.16258 251.9
[M+NH4]+ 679.20368 247.1
[M+K]+ 700.13302 242.6
[M+H-H2O]+ 644.16712 239.7
[M+HCOO]- 706.16806 249.1
[M+CH3COO]- 720.18371 265.2
[M+Na-2H]- 682.14453 248.4
[M]+ 661.16931 254.8
[M]- 661.17041 254.8
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