CID 506819

(2s,4r)-4-benzyloxy-1-[(2s)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-methyl-butanoyl]-n-[(1s)-1-formylpropyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C34H41N3O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)C2=C(C=CC3=CC=CC=C32)OCC)OCC4=CC=CC=C4
InChI
InChI=1S/C34H41N3O6/c1-5-25(20-38)35-32(39)28-18-26(43-21-23-12-8-7-9-13-23)19-37(28)34(41)31(22(3)4)36-33(40)30-27-15-11-10-14-24(27)16-17-29(30)42-6-2/h7-17,20,22,25-26,28,31H,5-6,18-19,21H2,1-4H3,(H,35,39)(H,36,40)/t25-,26+,28-,31-/m0/s1
InChIKey
UDAVDXDJKNZQDS-QSVRYFJJSA-N
Compound name
(2S,4R)-1-[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.29956 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.30684 243.5
[M+Na]+ 610.28878 240.9
[M-H]- 586.29228 250.5
[M+NH4]+ 605.33338 245.6
[M+K]+ 626.26272 238.8
[M+H-H2O]+ 570.29682 232.4
[M+HCOO]- 632.29776 256.1
[M+CH3COO]- 646.31341 265.5
[M+Na-2H]- 608.27423 235.2
[M]+ 587.29901 245.7
[M]- 587.30011 245.7
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.