CID 506722

(2s)-n-[(1s)-1-formylpropyl]-4-methyl-2-[[(2s)-3-methyl-2-[[(2s)-3-methyl-2-[3-(1-piperidyl)propanoylamino]butanoyl]amino]butanoyl]amino]pentanamide

Structural Information

Molecular Formula
C28H51N5O5
SMILES
CC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CCN1CCCCC1
InChI
InChI=1S/C28H51N5O5/c1-8-21(17-34)29-26(36)22(16-18(2)3)30-27(37)25(20(6)7)32-28(38)24(19(4)5)31-23(35)12-15-33-13-10-9-11-14-33/h17-22,24-25H,8-16H2,1-7H3,(H,29,36)(H,30,37)(H,31,35)(H,32,38)/t21-,22-,24-,25-/m0/s1
InChIKey
MHYFUAIJNTUMEG-TWVZQSRDSA-N
Compound name
(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-piperidin-1-ylpropanoylamino)butanoyl]amino]butanoyl]amino]-N-[(2S)-1-oxobutan-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.38904 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.39632 232.2
[M+Na]+ 560.37826 250.9
[M-H]- 536.38176 245.0
[M+NH4]+ 555.42286 246.6
[M+K]+ 576.35220 245.1
[M+H-H2O]+ 520.38630 227.5
[M+HCOO]- 582.38724 220.9
[M+CH3COO]- 596.40289 265.2
[M+Na-2H]- 558.36371 226.4
[M]+ 537.38849 224.3
[M]- 537.38959 224.3
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.