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

5
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

patents stripe