CID 512999

Chembl332033

Structural Information

Molecular Formula
C34H50N6O10
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C34H50N6O10/c1-20(2)16-25(34(49)50)38-32(47)24(18-29(44)45)36-31(46)23(17-28(43)40-14-8-9-15-40)37-33(48)30(21(3)4)39-27(42)19-35-26(41)13-12-22-10-6-5-7-11-22/h5-7,10-11,20-21,23-25,30H,8-9,12-19H2,1-4H3,(H,35,41)(H,36,46)(H,37,48)(H,38,47)(H,39,42)(H,44,45)(H,49,50)/t23-,24-,25-,30-/m0/s1
InChIKey
ZDHXLKZWHSTKHE-XZSZPMDUSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(3-phenylpropanoylamino)acetyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

702.3588 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.36608 254.2
[M+Na]+ 725.34802 252.5
[M-H]- 701.35152 258.0
[M+NH4]+ 720.39262 256.4
[M+K]+ 741.32196 249.1
[M+H-H2O]+ 685.35606 231.7
[M+HCOO]- 747.35700 257.3
[M+CH3COO]- 761.37265 288.8
[M+Na-2H]- 723.33347 283.7
[M]+ 702.35825 289.6
[M]- 702.35935 289.6
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.