CID 15090148

(8s,18s)-1,8,11,18-tetrahydroxy-1,6,11,16-tetraazacycloicosane-2,5,12,15-tetrone

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
trans-(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

20
References

235
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.