CID 497058

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

Structural Information

Molecular Formula
C28H44N10O8
SMILES
C[C@@H](C(=O)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](C(C)C)NC(=O)C
InChI
InChI=1S/C28H44N10O8/c1-14(2)23(36-17(5)39)28(46)37-19(9-18-10-30-13-33-18)26(44)35-16(4)25(43)32-12-22(41)38-8-6-7-20(38)27(45)31-11-21(40)34-15(3)24(29)42/h10,13-16,19-20,23H,6-9,11-12H2,1-5H3,(H2,29,42)(H,30,33)(H,31,45)(H,32,43)(H,34,40)(H,35,44)(H,36,39)(H,37,46)/t15-,16-,19-,20-,23-/m0/s1
InChIKey
XCAWBIUNEPUWMR-IPWHVOHCSA-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-oxoethyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

648.33435 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.34163 247.5
[M+Na]+ 671.32357 244.8
[M-H]- 647.32707 247.5
[M+NH4]+ 666.36817 248.5
[M+K]+ 687.29751 246.1
[M+H-H2O]+ 631.33161 224.8
[M+HCOO]- 693.33255 249.3
[M+CH3COO]- 707.34820 284.9
[M+Na-2H]- 669.30902 270.7
[M]+ 648.33380 280.6
[M]- 648.33490 280.6
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.