CID 497068

Dah-ala-gly-pro-ile-ala-nh2

Structural Information

Molecular Formula
C25H40N8O6
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)CCC2=CN=CN2
InChI
InChI=1S/C25H40N8O6/c1-5-14(2)21(25(39)31-15(3)22(26)36)32-24(38)18-7-6-10-33(18)20(35)12-28-23(37)16(4)30-19(34)9-8-17-11-27-13-29-17/h11,13-16,18,21H,5-10,12H2,1-4H3,(H2,26,36)(H,27,29)(H,28,37)(H,30,34)(H,31,39)(H,32,38)/t14-,15-,16-,18-,21-/m0/s1
InChIKey
DRBANBLHQVVAFT-IXUZGLHLSA-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-[3-(1H-imidazol-5-yl)propanoylamino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

548.30707 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.31435 227.3
[M+Na]+ 571.29629 220.7
[M-H]- 547.29979 228.1
[M+NH4]+ 566.34089 227.9
[M+K]+ 587.27023 223.3
[M+H-H2O]+ 531.30433 217.4
[M+HCOO]- 593.30527 239.0
[M+CH3COO]- 607.32092 261.6
[M+Na-2H]- 569.28174 248.1
[M]+ 548.30652 222.7
[M]- 548.30762 222.7
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.