CID 129009774

Brn 0865522

Structural Information

Molecular Formula
C18H22N4O7
SMILES
CCOC(=O)N1[C@@H]2[C@H]1[C@@]3([C@@H](C4=C(N3C2)C(=O)C(=C(C4=O)N)C)COC(=O)N)OC
InChI
InChI=1S/C18H22N4O7/c1-4-28-17(26)22-9-5-21-12-10(14(24)11(19)7(2)13(12)23)8(6-29-16(20)25)18(21,27-3)15(9)22/h8-9,15H,4-6,19H2,1-3H3,(H2,20,25)/t8-,9+,15+,18-,22?/m1/s1
InChIKey
OOVOKOKGEDWERS-YNOAKCNOSA-N
Compound name
ethyl (4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.14883 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.15611 194.7
[M+Na]+ 429.13805 205.3
[M-H]- 405.14155 198.5
[M+NH4]+ 424.18265 206.1
[M+K]+ 445.11199 200.0
[M+H-H2O]+ 389.14609 191.7
[M+HCOO]- 451.14703 208.9
[M+CH3COO]- 465.16268 232.3
[M+Na-2H]- 427.12350 192.4
[M]+ 406.14828 203.5
[M]- 406.14938 203.5
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.