CID 444433

12270-00-7

Structural Information

Molecular Formula
C17H36N6O4
SMILES
C(CCN)C[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C(=O)O)N
InChI
InChI=1S/C17H36N6O4/c18-9-3-1-6-12(21)15(24)22-13(8-5-11-20)16(25)23-14(17(26)27)7-2-4-10-19/h12-14H,1-11,18-21H2,(H,22,24)(H,23,25)(H,26,27)/t12-,13-,14-/m0/s1
InChIKey
NJSJHOJKUBVXDA-IHRRRGAJSA-N
Compound name
(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.27982 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.28710 195.6
[M+Na]+ 411.26904 192.0
[M-H]- 387.27254 190.7
[M+NH4]+ 406.31364 198.4
[M+K]+ 427.24298 192.3
[M+H-H2O]+ 371.27708 185.9
[M+HCOO]- 433.27802 189.6
[M+CH3COO]- 447.29367 237.4
[M+Na-2H]- 409.25449 187.2
[M]+ 388.27927 189.5
[M]- 388.28037 189.5
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.