CID 509673

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

Structural Information

Molecular Formula
C27H31N5O7S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2=NOC=C2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NC(=O)C
InChI
InChI=1S/C27H31N5O7S2/c1-17(2)15-32(41(36,37)20-9-10-21-24(14-20)40-26(29-21)28-18(3)33)16-23(34)22(13-19-7-5-4-6-8-19)30-27(35)39-25-11-12-38-31-25/h4-12,14,17,22-23,34H,13,15-16H2,1-3H3,(H,30,35)(H,28,29,33)/t22-,23+/m0/s1
InChIKey
DDPVDODZKDNFKP-XZOQPEGZSA-N
Compound name
1,2-oxazol-3-yl N-[(2S,3R)-4-[(2-acetamido-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

601.1665 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.17378 236.2
[M+Na]+ 624.15572 237.0
[M-H]- 600.15922 244.7
[M+NH4]+ 619.20032 238.2
[M+K]+ 640.12966 236.8
[M+H-H2O]+ 584.16376 229.1
[M+HCOO]- 646.16470 244.5
[M+CH3COO]- 660.18035 258.6
[M+Na-2H]- 622.14117 237.0
[M]+ 601.16595 245.4
[M]- 601.16705 245.4
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.