CID 501850

1nap-o-ch2co-msa-(2s,3s)-ahpba-thz-baib-nh2

Structural Information

Molecular Formula
C34H41N5O9S2
SMILES
CC(CNC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)COC3=CC=CC4=CC=CC=C43)O)C(=O)N
InChI
InChI=1S/C34H41N5O9S2/c1-21(31(35)42)16-36-33(44)27-18-49-20-39(27)34(45)30(41)25(15-22-9-4-3-5-10-22)38-32(43)26(19-50(2,46)47)37-29(40)17-48-28-14-8-12-23-11-6-7-13-24(23)28/h3-14,21,25-27,30,41H,15-20H2,1-2H3,(H2,35,42)(H,36,44)(H,37,40)(H,38,43)/t21?,25-,26-,27-,30-/m0/s1
InChIKey
HTXFXBDMCVJTNI-JPLNDPSTSA-N
Compound name
(4R)-N-(3-amino-2-methyl-3-oxopropyl)-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.23456 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.24184 250.4
[M+Na]+ 750.22378 257.3
[M-H]- 726.22728 254.5
[M+NH4]+ 745.26838 255.6
[M+K]+ 766.19772 250.2
[M+H-H2O]+ 710.23182 230.9
[M+HCOO]- 772.23276 256.6
[M+CH3COO]- 786.24841 284.0
[M+Na-2H]- 748.20923 275.1
[M]+ 727.23401 293.8
[M]- 727.23511 293.8
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.