CID 5493637

Ac-val-his-ala-gly-pro-ile-nh-ch2-ch2-phenyl

Structural Information

Molecular Formula
C35H53N9O6
SMILES
CC[C@H](C)[C@@H](C(=O)NCCC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C35H53N9O6/c1-6-22(4)30(35(50)38-15-14-24-11-8-7-9-12-24)43-33(48)27-13-10-16-44(27)28(45)19-39-31(46)23(5)41-32(47)26(17-25-18-37-20-40-25)42-34(49)29(36)21(2)3/h7-9,11-12,18,20-23,26-27,29-30H,6,10,13-17,19,36H2,1-5H3,(H,37,40)(H,38,50)(H,39,46)(H,41,47)(H,42,49)(H,43,48)/t22-,23-,26-,27-,29-,30-/m0/s1
InChIKey
XUIAOHPKOCDVGR-MBFGZKPMSA-N
Compound name
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S,3S)-3-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

695.41187 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.41915 259.0
[M+Na]+ 718.40109 259.8
[M-H]- 694.40459 259.8
[M+NH4]+ 713.44569 261.3
[M+K]+ 734.37503 258.6
[M+H-H2O]+ 678.40913 235.3
[M+HCOO]- 740.41007 261.9
[M+CH3COO]- 754.42572 291.2
[M+Na-2H]- 716.38654 281.2
[M]+ 695.41132 297.1
[M]- 695.41242 297.1
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.