CID 5276468

Carbamic acid, [(1s,2r)-2-hydroxy-3-[[[2-(methylamino)-6-benzothiazolyl]sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-, 5-oxazolylmethyl ester

Structural Information

Molecular Formula
C27H33N5O6S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CO2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NC
InChI
InChI=1S/C27H33N5O6S2/c1-18(2)14-32(40(35,36)21-9-10-22-25(12-21)39-26(28-3)30-22)15-24(33)23(11-19-7-5-4-6-8-19)31-27(34)37-16-20-13-29-17-38-20/h4-10,12-13,17-18,23-24,33H,11,14-16H2,1-3H3,(H,28,30)(H,31,34)/t23-,24+/m0/s1
InChIKey
TYMPDRLAKYWGGH-BJKOFHAPSA-N
Compound name
1,3-oxazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

587.18726 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.19454 233.8
[M+Na]+ 610.17648 235.3
[M-H]- 586.17998 242.2
[M+NH4]+ 605.22108 236.7
[M+K]+ 626.15042 234.1
[M+H-H2O]+ 570.18452 226.5
[M+HCOO]- 632.18546 242.9
[M+CH3COO]- 646.20111 256.8
[M+Na-2H]- 608.16193 234.8
[M]+ 587.18671 243.0
[M]- 587.18781 243.0
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