CID 509744

Schembl13480144

Structural Information

Molecular Formula
C31H34N6O6S3
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=CC=CN5
InChI
InChI=1S/C31H34N6O6S3/c1-20(2)16-37(17-27(38)26(13-21-7-4-3-5-8-21)35-31(40)43-18-22-15-32-19-44-22)46(41,42)23-10-11-24-28(14-23)45-30(34-24)36-29(39)25-9-6-12-33-25/h3-12,14-15,19-20,26-27,33,38H,13,16-18H2,1-2H3,(H,35,40)(H,34,36,39)/t26-,27+/m0/s1
InChIKey
YBHRLIOBTLNTLM-RRPNLBNLSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(1H-pyrrole-2-carbonylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

682.17017 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.17745 245.4
[M+Na]+ 705.15939 246.6
[M-H]- 681.16289 254.2
[M+NH4]+ 700.20399 246.1
[M+K]+ 721.13333 243.6
[M+H-H2O]+ 665.16743 241.0
[M+HCOO]- 727.16837 249.6
[M+CH3COO]- 741.18402 265.1
[M+Na-2H]- 703.14484 247.4
[M]+ 682.16962 253.1
[M]- 682.17072 253.1
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