CID 71587826

Hexanoyl dipeptide-3 norleucine acetate

Structural Information

Molecular Formula
C21H41N7O4
SMILES
CCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC)C(=O)N
InChI
InChI=1S/C21H41N7O4/c1-4-6-8-12-17(29)27-16(11-9-13-25-21(23)24)20(32)26-14(3)19(31)28-15(18(22)30)10-7-5-2/h14-16H,4-13H2,1-3H3,(H2,22,30)(H,26,32)(H,27,29)(H,28,31)(H4,23,24,25)/t14-,15-,16-/m0/s1
InChIKey
LAMPQFOTAITAOO-JYJNAYRXSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]propanoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

148
Patents

455.322 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.32928 214.7
[M+Na]+ 478.31122 234.0
[M-H]- 454.31472 228.9
[M+NH4]+ 473.35582 219.6
[M+K]+ 494.28516 223.9
[M+H-H2O]+ 438.31926 213.2
[M+HCOO]- 500.32020 200.6
[M+CH3COO]- 514.33585 257.6
[M+Na-2H]- 476.29667 208.9
[M]+ 455.32145 197.7
[M]- 455.32255 197.7
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

patents stripe