CID 509729

Schembl13480123

Structural Information

Molecular Formula
C31H33N5O7S3
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CS2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NC(=O)C5=COC=C5
InChI
InChI=1S/C31H33N5O7S3/c1-20(2)15-36(16-27(37)26(12-21-6-4-3-5-7-21)34-31(39)43-18-23-14-32-19-44-23)46(40,41)24-8-9-25-28(13-24)45-30(33-25)35-29(38)22-10-11-42-17-22/h3-11,13-14,17,19-20,26-27,37H,12,15-16,18H2,1-2H3,(H,34,39)(H,33,35,38)/t26-,27+/m0/s1
InChIKey
QWKAFFKSNPLURI-RRPNLBNLSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-(furan-3-carbonylamino)-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

683.15424 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.16152 251.7
[M+Na]+ 706.14346 253.3
[M-H]- 682.14696 263.2
[M+NH4]+ 701.18806 252.8
[M+K]+ 722.11740 252.4
[M+H-H2O]+ 666.15150 247.5
[M+HCOO]- 728.15244 257.8
[M+CH3COO]- 742.16809 267.0
[M+Na-2H]- 704.12891 253.7
[M]+ 683.15369 261.9
[M]- 683.15479 261.9
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