CID 480061

(2s)-2-acetamido-n-[(1s,2s)-3-[[[(2s)-2-acetamido-3-methyl-butanoyl]amino]-benzyl-amino]-1-benzyl-2-hydroxy-propyl]-3-methyl-butanamide

Structural Information

Molecular Formula
C31H45N5O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)C)O)NC(=O)C
InChI
InChI=1S/C31H45N5O5/c1-20(2)28(32-22(5)37)30(40)34-26(17-24-13-9-7-10-14-24)27(39)19-36(18-25-15-11-8-12-16-25)35-31(41)29(21(3)4)33-23(6)38/h7-16,20-21,26-29,39H,17-19H2,1-6H3,(H,32,37)(H,33,38)(H,34,40)(H,35,41)/t26-,27-,28-,29-/m0/s1
InChIKey
KWXHXYNKXOWTJK-DZUOILHNSA-N
Compound name
(2S)-2-acetamido-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-benzylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.34204 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.34932 243.4
[M+Na]+ 590.33126 235.9
[M-H]- 566.33476 246.9
[M+NH4]+ 585.37586 243.9
[M+K]+ 606.30520 238.3
[M+H-H2O]+ 550.33930 232.6
[M+HCOO]- 612.34024 258.0
[M+CH3COO]- 626.35589 272.0
[M+Na-2H]- 588.31671 233.4
[M]+ 567.34149 242.1
[M]- 567.34259 242.1
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.