CID 509719

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

Structural Information

Molecular Formula
C34H37N5O8S3
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)N(C)C(=O)C5=CC(=CC(=C5)O)O
InChI
InChI=1S/C34H37N5O8S3/c1-21(2)17-39(18-30(42)29(11-22-7-5-4-6-8-22)37-34(44)47-19-26-16-35-20-48-26)50(45,46)27-9-10-28-31(15-27)49-33(36-28)38(3)32(43)23-12-24(40)14-25(41)13-23/h4-10,12-16,20-21,29-30,40-42H,11,17-19H2,1-3H3,(H,37,44)/t29-,30+/m0/s1
InChIKey
GQYWNDLNMNYFEU-XZWHSSHBSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[(3,5-dihydroxybenzoyl)-methylamino]-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

739.1804 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.18768 255.4
[M+Na]+ 762.16962 253.1
[M-H]- 738.17312 262.8
[M+NH4]+ 757.21422 252.2
[M+K]+ 778.14356 251.7
[M+H-H2O]+ 722.17766 249.6
[M+HCOO]- 784.17860 256.1
[M+CH3COO]- 798.19425 278.7
[M+Na-2H]- 760.15507 258.3
[M]+ 739.17985 263.4
[M]- 739.18095 263.4
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.