CID 509727

1,3-thiazol-5-ylmethyl (1s,2r)-1-benzyl-3-[({2-[(3,5-dihydroxybenzoyl)amino]-1,3-benzothiazol-6-yl}sulfonyl)(isobutyl)amino]-2-hydroxypropylcarbamate

Structural Information

Molecular Formula
C33H35N5O8S3
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CS2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NC(=O)C5=CC(=CC(=C5)O)O
InChI
InChI=1S/C33H35N5O8S3/c1-20(2)16-38(17-29(41)28(10-21-6-4-3-5-7-21)36-33(43)46-18-25-15-34-19-47-25)49(44,45)26-8-9-27-30(14-26)48-32(35-27)37-31(42)22-11-23(39)13-24(40)12-22/h3-9,11-15,19-20,28-29,39-41H,10,16-18H2,1-2H3,(H,36,43)(H,35,37,42)/t28-,29+/m0/s1
InChIKey
FSDVJTANGMPIPA-URLMMPGGSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[(3,5-dihydroxybenzoyl)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

725.1648 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.17208 250.1
[M+Na]+ 748.15402 248.3
[M-H]- 724.15752 256.4
[M+NH4]+ 743.19862 246.9
[M+K]+ 764.12796 245.6
[M+H-H2O]+ 708.16206 244.5
[M+HCOO]- 770.16300 250.8
[M+CH3COO]- 784.17865 273.9
[M+Na-2H]- 746.13947 253.8
[M]+ 725.16425 256.7
[M]- 725.16535 256.7
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.