CID 3011042

L-threo-pentitol, 1,2,4,5-tetradeoxy-2,4-bis[[(2s)-3-methyl-1-oxo-2-[[(2-thiazolylmethoxy)carbonyl]amino]butyl]amino]-1,5-diphenyl-

Structural Information

Molecular Formula
C37H46N6O7S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=NC=CS3)O)NC(=O)OCC4=NC=CS4
InChI
InChI=1S/C37H46N6O7S2/c1-23(2)31(42-36(47)49-21-29-38-15-17-51-29)34(45)40-27(19-25-11-7-5-8-12-25)33(44)28(20-26-13-9-6-10-14-26)41-35(46)32(24(3)4)43-37(48)50-22-30-39-16-18-52-30/h5-18,23-24,27-28,31-33,44H,19-22H2,1-4H3,(H,40,45)(H,41,46)(H,42,47)(H,43,48)/t27-,28-,31-,32-/m0/s1
InChIKey
NUJBGQYHPDQTAR-KOUWNTBJSA-N
Compound name
1,3-thiazol-2-ylmethyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.2869 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.29418 263.8
[M+Na]+ 773.27612 254.7
[M-H]- 749.27962 270.4
[M+NH4]+ 768.32072 257.9
[M+K]+ 789.25006 255.7
[M+H-H2O]+ 733.28416 254.8
[M+HCOO]- 795.28510 267.5
[M+CH3COO]- 809.30075 284.5
[M+Na-2H]- 771.26157 258.5
[M]+ 750.28635 268.8
[M]- 750.28745 268.8
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.