CID 506706

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

Structural Information

Molecular Formula
C28H42N4O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C)OCC2=CC=CC=C2
InChI
InChI=1S/C28H42N4O6/c1-7-21(15-33)30-26(35)23-13-22(38-16-20-11-9-8-10-12-20)14-32(23)28(37)25(18(4)5)31-27(36)24(17(2)3)29-19(6)34/h8-12,15,17-18,21-25H,7,13-14,16H2,1-6H3,(H,29,34)(H,30,35)(H,31,36)/t21-,22+,23-,24-,25-/m0/s1
InChIKey
BGYPMTSBWQQIKI-YCXOGWGTSA-N
Compound name
(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]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

530.3104 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.31768 231.1
[M+Na]+ 553.29962 226.8
[M-H]- 529.30312 234.3
[M+NH4]+ 548.34422 234.9
[M+K]+ 569.27356 227.7
[M+H-H2O]+ 513.30766 221.9
[M+HCOO]- 575.30860 243.8
[M+CH3COO]- 589.32425 258.4
[M+Na-2H]- 551.28507 219.3
[M]+ 530.30985 231.5
[M]- 530.31095 231.5
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.