CID 497061

Ac-val-his-ala-gly-pro-ld-phg-ala-nh2

Structural Information

Molecular Formula
C34H48N10O8
SMILES
C[C@@H](C(=O)N)NC(=O)C(C1=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)NC(=O)C
InChI
InChI=1S/C34H48N10O8/c1-18(2)27(41-21(5)45)33(51)42-24(14-23-15-36-17-38-23)31(49)40-20(4)30(48)37-16-26(46)44-13-9-12-25(44)32(50)43-28(22-10-7-6-8-11-22)34(52)39-19(3)29(35)47/h6-8,10-11,15,17-20,24-25,27-28H,9,12-14,16H2,1-5H3,(H2,35,47)(H,36,38)(H,37,48)(H,39,52)(H,40,49)(H,41,45)(H,42,51)(H,43,50)/t19-,20-,24-,25-,27-,28?/m0/s1
InChIKey
UVIRZTGCRKJBQP-MRKTYKDYSA-N
Compound name
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]-N-[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

724.36566 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.37294 261.3
[M+Na]+ 747.35488 259.9
[M-H]- 723.35838 263.3
[M+NH4]+ 742.39948 263.3
[M+K]+ 763.32882 259.9
[M+H-H2O]+ 707.36292 237.0
[M+HCOO]- 769.36386 263.7
[M+CH3COO]- 783.37951 266.5
[M+Na-2H]- 745.34033 285.9
[M]+ 724.36511 300.6
[M]- 724.36621 300.6
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.