CID 509712

Schembl13480085

Structural Information

Molecular Formula
C30H42N4O7S2
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)NCCC(=O)OC
InChI
InChI=1S/C30H42N4O7S2/c1-20(2)18-34(19-25(35)24(16-21-10-8-7-9-11-21)33-29(37)41-30(3,4)5)43(38,39)22-12-13-23-26(17-22)42-28(32-23)31-15-14-27(36)40-6/h7-13,17,20,24-25,35H,14-16,18-19H2,1-6H3,(H,31,32)(H,33,37)/t24-,25+/m0/s1
InChIKey
GSHOXTLCJISFOH-LOSJGSFVSA-N
Compound name
methyl 3-[[6-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

634.2495 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.25678 247.7
[M+Na]+ 657.23872 245.2
[M-H]- 633.24222 251.1
[M+NH4]+ 652.28332 248.9
[M+K]+ 673.21266 244.0
[M+H-H2O]+ 617.24676 239.3
[M+HCOO]- 679.24770 252.5
[M+CH3COO]- 693.26335 267.4
[M+Na-2H]- 655.22417 248.5
[M]+ 634.24895 257.2
[M]- 634.25005 257.2
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