CID 513383

D-gln-l-lys-d-lyscar

Structural Information

Molecular Formula
C18H36N6O6
SMILES
C(CCN)C[C@H](COC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCC(=O)N)N
InChI
InChI=1S/C18H36N6O6/c19-9-3-1-5-12(11-30-18(28)29)23-17(27)14(6-2-4-10-20)24-16(26)13(21)7-8-15(22)25/h12-14H,1-11,19-21H2,(H2,22,25)(H,23,27)(H,24,26)(H,28,29)/t12-,13-,14+/m1/s1
InChIKey
GKWBWZCZIPHTRS-MCIONIFRSA-N
Compound name
[(2R)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]hexyl] hydrogen carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.26962 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.27690 201.3
[M+Na]+ 455.25884 216.1
[M-H]- 431.26234 212.2
[M+NH4]+ 450.30344 201.3
[M+K]+ 471.23278 205.3
[M+H-H2O]+ 415.26688 198.0
[M+HCOO]- 477.26782 187.7
[M+CH3COO]- 491.28347 244.5
[M+Na-2H]- 453.24429 193.8
[M]+ 432.26907 183.6
[M]- 432.27017 183.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.