CID 129009784

Brn 0592707

Structural Information

Molecular Formula
C21H22N4O5
SMILES
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@H]2COC(=O)N)O)N4C)NC5=CC=CC=C5
InChI
InChI=1S/C21H22N4O5/c1-10-15(23-11-6-4-3-5-7-11)18(27)14-12(9-30-20(22)28)21(29)19-13(24(19)2)8-25(21)16(14)17(10)26/h3-7,12-13,19,23,29H,8-9H2,1-2H3,(H2,22,28)/t12-,13-,19-,21+,24?/m0/s1
InChIKey
CELXHJMMZBGNAT-IMJKXDMASA-N
Compound name
[(4S,6S,7R,8R)-11-anilino-7-hydroxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.15903 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.16631 195.4
[M+Na]+ 433.14825 206.1
[M-H]- 409.15175 201.6
[M+NH4]+ 428.19285 206.1
[M+K]+ 449.12219 198.9
[M+H-H2O]+ 393.15629 190.8
[M+HCOO]- 455.15723 210.2
[M+CH3COO]- 469.17288 204.3
[M+Na-2H]- 431.13370 194.5
[M]+ 410.15848 200.7
[M]- 410.15958 200.7
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.