CID 501831

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

Structural Information

Molecular Formula
C38H48N4O9S
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)OCC=C
InChI
InChI=1S/C38H48N4O9S/c1-6-19-50-27-21-31(36(46)41-38(2,3)4)42(22-27)37(47)34(44)29(20-25-13-8-7-9-14-25)40-35(45)30(24-52(5,48)49)39-33(43)23-51-32-18-12-16-26-15-10-11-17-28(26)32/h6-18,27,29-31,34,44H,1,19-24H2,2-5H3,(H,39,43)(H,40,45)(H,41,46)/t27?,29-,30-,31-,34-/m0/s1
InChIKey
GWGDXXXBHFJTOB-LPOBKJPOSA-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-prop-2-enoxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.3142 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.32148 263.8
[M+Na]+ 759.30342 256.4
[M-H]- 735.30692 268.0
[M+NH4]+ 754.34802 258.7
[M+K]+ 775.27736 257.3
[M+H-H2O]+ 719.31146 255.2
[M+HCOO]- 781.31240 267.0
[M+CH3COO]- 795.32805 286.7
[M+Na-2H]- 757.28887 274.3
[M]+ 736.31365 267.5
[M]- 736.31475 267.5
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.