CID 5493633

Dav-his-ala-gly-pro-ile-ala-nh2

Structural Information

Molecular Formula
C30H49N9O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)CC(C)C
InChI
InChI=1S/C30H49N9O7/c1-7-17(4)25(30(46)35-18(5)26(31)42)38-29(45)22-9-8-10-39(22)24(41)14-33-27(43)19(6)36-28(44)21(12-20-13-32-15-34-20)37-23(40)11-16(2)3/h13,15-19,21-22,25H,7-12,14H2,1-6H3,(H2,31,42)(H,32,34)(H,33,43)(H,35,46)(H,36,44)(H,37,40)(H,38,45)/t17-,18-,19-,21-,22-,25-/m0/s1
InChIKey
JSICPWBHSIWSFO-QXNISVBCSA-N
Compound name
(2S)-N-[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

647.3755 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.38278 249.7
[M+Na]+ 670.36472 248.4
[M-H]- 646.36822 250.1
[M+NH4]+ 665.40932 251.2
[M+K]+ 686.33866 247.9
[M+H-H2O]+ 630.37276 227.2
[M+HCOO]- 692.37370 252.0
[M+CH3COO]- 706.38935 283.7
[M+Na-2H]- 668.35017 271.9
[M]+ 647.37495 284.1
[M]- 647.37605 284.1
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.