CID 509726

Schembl13480118

Structural Information

Molecular Formula
C31H36N6O7S3
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)C5CCC(=O)N5
InChI
InChI=1S/C31H36N6O7S3/c1-19(2)15-37(16-26(38)25(12-20-6-4-3-5-7-20)35-31(41)44-17-21-14-32-18-45-21)47(42,43)22-8-9-23-27(13-22)46-30(34-23)36-29(40)24-10-11-28(39)33-24/h3-9,13-14,18-19,24-26,38H,10-12,15-17H2,1-2H3,(H,33,39)(H,35,41)(H,34,36,40)/t24?,25-,26+/m0/s1
InChIKey
MCKQOYUYKPPOGC-XBCLTQTASA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[(5-oxopyrrolidine-2-carbonyl)amino]-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

700.1808 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.18808 246.5
[M+Na]+ 723.17002 245.2
[M-H]- 699.17352 254.0
[M+NH4]+ 718.21462 246.2
[M+K]+ 739.14396 243.2
[M+H-H2O]+ 683.17806 242.9
[M+HCOO]- 745.17900 247.2
[M+CH3COO]- 759.19465 269.2
[M+Na-2H]- 721.15547 247.2
[M]+ 700.18025 251.8
[M]- 700.18135 251.8
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