CID 509736

Schembl13480131

Structural Information

Molecular Formula
C31H39N5O7S3
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)OCC(C)C
InChI
InChI=1S/C31H39N5O7S3/c1-20(2)15-36(46(40,41)24-10-11-25-28(13-24)45-29(33-25)35-31(39)42-17-21(3)4)16-27(37)26(12-22-8-6-5-7-9-22)34-30(38)43-18-23-14-32-19-44-23/h5-11,13-14,19-21,26-27,37H,12,15-18H2,1-4H3,(H,34,38)(H,33,35,39)/t26-,27+/m0/s1
InChIKey
PEKCRLSNGDWOPX-RRPNLBNLSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-(2-methylpropoxycarbonylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

689.2012 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.20848 252.6
[M+Na]+ 712.19042 250.4
[M-H]- 688.19392 257.9
[M+NH4]+ 707.23502 252.2
[M+K]+ 728.16436 248.2
[M+H-H2O]+ 672.19846 246.1
[M+HCOO]- 734.19940 253.9
[M+CH3COO]- 748.21505 271.0
[M+Na-2H]- 710.17587 253.7
[M]+ 689.20065 261.4
[M]- 689.20175 261.4
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