CID 501807

1nap-o-ch2co-asn-(2s,3s)-ahpba-thz-piperidine

Structural Information

Molecular Formula
C35H41N5O7S
SMILES
C1CCN(CC1)C(=O)[C@@H]2CSCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)COC4=CC=CC5=CC=CC=C54)O
InChI
InChI=1S/C35H41N5O7S/c36-30(41)19-27(37-31(42)20-47-29-15-9-13-24-12-5-6-14-25(24)29)33(44)38-26(18-23-10-3-1-4-11-23)32(43)35(46)40-22-48-21-28(40)34(45)39-16-7-2-8-17-39/h1,3-6,9-15,26-28,32,43H,2,7-8,16-22H2,(H2,36,41)(H,37,42)(H,38,44)/t26-,27-,28-,32-/m0/s1
InChIKey
WDWYYLFILSBWFQ-OAJQQGRKSA-N
Compound name
(2S)-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[(4R)-4-(piperidine-1-carbonyl)-1,3-thiazolidin-3-yl]butan-2-yl]-2-[(2-naphthalen-1-yloxyacetyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

675.27264 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.27992 241.9
[M+Na]+ 698.26186 233.1
[M-H]- 674.26536 246.8
[M+NH4]+ 693.30646 236.9
[M+K]+ 714.23580 232.5
[M+H-H2O]+ 658.26990 232.1
[M+HCOO]- 720.27084 243.1
[M+CH3COO]- 734.28649 274.8
[M+Na-2H]- 696.24731 235.6
[M]+ 675.27209 237.0
[M]- 675.27319 237.0
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.