CID 509711

Schembl13480083

Structural Information

Molecular Formula
C31H42N4O7S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)S(=O)(=O)C2=CC3=C(C=C2)N=C(S3)N4CCC[C@@H]4C(=O)O
InChI
InChI=1S/C31H42N4O7S2/c1-20(2)18-34(19-26(36)24(16-21-10-7-6-8-11-21)33-30(39)42-31(3,4)5)44(40,41)22-13-14-23-27(17-22)43-29(32-23)35-15-9-12-25(35)28(37)38/h6-8,10-11,13-14,17,20,24-26,36H,9,12,15-16,18-19H2,1-5H3,(H,33,39)(H,37,38)/t24-,25+,26+/m0/s1
InChIKey
SFRJFDOXYKHOJM-JIMJEQGWSA-N
Compound name
(2R)-1-[6-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

646.2495 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.25678 246.4
[M+Na]+ 669.23872 244.3
[M-H]- 645.24222 251.6
[M+NH4]+ 664.28332 247.5
[M+K]+ 685.21266 243.6
[M+H-H2O]+ 629.24676 240.6
[M+HCOO]- 691.24770 247.5
[M+CH3COO]- 705.26335 264.3
[M+Na-2H]- 667.22417 244.4
[M]+ 646.24895 253.0
[M]- 646.25005 253.0
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