CID 109374247

4117-86-6

Structural Information

Molecular Formula
C17H20N4O5
SMILES
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N5CC5
InChI
InChI=1S/C17H20N4O5/c1-7-11(20-3-4-20)14(23)10-8(6-26-16(18)24)17(25-2)15-9(19-15)5-21(17)12(10)13(7)22/h8-9,15,19H,3-6H2,1-2H3,(H2,18,24)/t8-,9+,15+,17-/m1/s1
InChIKey
FKJOSOXAGBHNJN-CJUKMMNNSA-N
Compound name
[(4S,6S,7R,8S)-11-(aziridin-1-yl)-7-methoxy-12-methyl-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

360.14337 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.15065 200.3
[M+Na]+ 383.13259 209.9
[M-H]- 359.13609 203.9
[M+NH4]+ 378.17719 205.5
[M+K]+ 399.10653 202.3
[M+H-H2O]+ 343.14063 197.1
[M+HCOO]- 405.14157 209.5
[M+CH3COO]- 419.15722 206.4
[M+Na-2H]- 381.11804 196.1
[M]+ 360.14282 206.6
[M]- 360.14392 206.6
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.