CID 509663

3-pyridinylmethyl (1s,2r)-3-[({2-[acetyl(methyl)amino]-1,3-benzothiazol-6-yl}sulfonyl)(isobutyl)amino]-1-benzyl-2-hydroxypropylcarbamate

Structural Information

Molecular Formula
C31H37N5O6S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CC=C2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)N(C)C(=O)C
InChI
InChI=1S/C31H37N5O6S2/c1-21(2)18-36(44(40,41)25-12-13-26-29(16-25)43-30(33-26)35(4)22(3)37)19-28(38)27(15-23-9-6-5-7-10-23)34-31(39)42-20-24-11-8-14-32-17-24/h5-14,16-17,21,27-28,38H,15,18-20H2,1-4H3,(H,34,39)/t27-,28+/m0/s1
InChIKey
LZDYOAKRCDZXLC-WUFINQPMSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3R)-4-[[2-[acetyl(methyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

639.2185 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.22578 245.0
[M+Na]+ 662.20772 243.8
[M-H]- 638.21122 252.2
[M+NH4]+ 657.25232 244.9
[M+K]+ 678.18166 242.0
[M+H-H2O]+ 622.21576 235.5
[M+HCOO]- 684.21670 251.6
[M+CH3COO]- 698.23235 269.7
[M+Na-2H]- 660.19317 245.8
[M]+ 639.21795 253.4
[M]- 639.21905 253.4
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

No patent data available for this compound.