CID 15090148

Alcaligin

Structural Information

Molecular Formula
C16H28N4O8
SMILES
C1CN(C(=O)CCC(=O)NC[C@H](CCN(C(=O)CCC(=O)NC[C@H]1O)O)O)O
InChI
InChI=1S/C16H28N4O8/c21-11-6-8-20(28)16(26)4-2-14(24)18-10-12(22)5-7-19(27)15(25)3-1-13(23)17-9-11/h11-12,21-22,27-28H,1-10H2,(H,17,23)(H,18,24)/t11-,12-/m0/s1
InChIKey
OZZLZFXDNDCIOU-RYUDHWBXSA-N
Compound name
(8S,18S)-1,8,11,18-tetrahydroxy-1,6,11,16-tetrazacycloicosane-2,5,12,15-tetrone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

47
References

237
Patents

404.1907 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.19798 197.0
[M+Na]+ 427.17992 199.2
[M-H]- 403.18342 187.6
[M+NH4]+ 422.22452 194.9
[M+K]+ 443.15386 195.4
[M+H-H2O]+ 387.18796 192.9
[M+HCOO]- 449.18890 196.4
[M+CH3COO]- 463.20455 200.5
[M+Na-2H]- 425.16537 189.5
[M]+ 404.19015 180.3
[M]- 404.19125 180.3
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