CID 56845202

162990-03-6

Structural Information

Molecular Formula
C23H27N3O3S
SMILES
C1=CC=C(C=C1)C[C@@H](C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CSC=N3)O)N
InChI
InChI=1S/C23H27N3O3S/c24-19(11-17-7-3-1-4-8-17)13-22(27)21(12-18-9-5-2-6-10-18)26-23(28)29-14-20-15-30-16-25-20/h1-10,15-16,19,21-22,27H,11-14,24H2,(H,26,28)/t19-,21-,22-/m0/s1
InChIKey
GLBWAFPCSDAOAI-BVSLBCMMSA-N
Compound name
1,3-thiazol-4-ylmethyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.1773 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.18458 200.8
[M+Na]+ 448.16652 201.4
[M-H]- 424.17002 206.2
[M+NH4]+ 443.21112 208.8
[M+K]+ 464.14046 196.7
[M+H-H2O]+ 408.17456 191.1
[M+HCOO]- 470.17550 214.8
[M+CH3COO]- 484.19115 225.1
[M+Na-2H]- 446.15197 198.0
[M]+ 425.17675 200.9
[M]- 425.17785 200.9
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.