CID 501829

1nap-o-ch2co-msa-(2s,3s)-ahpba-hyp(me)-nh-tbu

Structural Information

Molecular Formula
C36H46N4O9S
SMILES
CC(C)(C)NC(=O)[C@@H]1CC(CN1C(=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)OC
InChI
InChI=1S/C36H46N4O9S/c1-36(2,3)39-34(44)29-19-25(48-4)20-40(29)35(45)32(42)27(18-23-12-7-6-8-13-23)38-33(43)28(22-50(5,46)47)37-31(41)21-49-30-17-11-15-24-14-9-10-16-26(24)30/h6-17,25,27-29,32,42H,18-22H2,1-5H3,(H,37,41)(H,38,43)(H,39,44)/t25?,27-,28-,29-,32-/m0/s1
InChIKey
JHHAZOQPAMGTSW-AGTGKUABSA-N
Compound name
(2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-4-methoxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.2985 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.30578 256.7
[M+Na]+ 733.28772 250.0
[M-H]- 709.29122 261.4
[M+NH4]+ 728.33232 252.8
[M+K]+ 749.26166 251.7
[M+H-H2O]+ 693.29576 248.4
[M+HCOO]- 755.29670 260.4
[M+CH3COO]- 769.31235 281.9
[M+Na-2H]- 731.27317 254.9
[M]+ 710.29795 260.6
[M]- 710.29905 260.6
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.