CID 5493629

Ac-val-his-ala-gly-pro-gln-ala-nh2

Structural Information

Molecular Formula
C29H47N11O8
SMILES
C[C@@H](C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C29H47N11O8/c1-14(2)23(31)29(48)39-19(10-17-11-33-13-35-17)27(46)37-16(4)25(44)34-12-22(42)40-9-5-6-20(40)28(47)38-18(7-8-21(30)41)26(45)36-15(3)24(32)43/h11,13-16,18-20,23H,5-10,12,31H2,1-4H3,(H2,30,41)(H2,32,43)(H,33,35)(H,34,44)(H,36,45)(H,37,46)(H,38,47)(H,39,48)/t15-,16-,18-,19-,20-,23-/m0/s1
InChIKey
VYYQFRYQYIBYLL-NHIYLODBSA-N
Compound name
(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

677.3609 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.36818 255.5
[M+Na]+ 700.35012 251.9
[M-H]- 676.35362 255.8
[M+NH4]+ 695.39472 256.4
[M+K]+ 716.32406 254.9
[M+H-H2O]+ 660.35816 232.3
[M+HCOO]- 722.35910 256.9
[M+CH3COO]- 736.37475 259.8
[M+Na-2H]- 698.33557 281.0
[M]+ 677.36035 290.3
[M]- 677.36145 290.3
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.