CID 98185234

Brn 0597304

Structural Information

Molecular Formula
C22H21ClN4O6
SMILES
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4C(=O)C5=CC=C(C=C5)Cl)N
InChI
InChI=1S/C22H21ClN4O6/c1-9-15(24)18(29)14-12(8-33-21(25)31)22(32-2)19-13(7-26(22)16(14)17(9)28)27(19)20(30)10-3-5-11(23)6-4-10/h3-6,12-13,19H,7-8,24H2,1-2H3,(H2,25,31)/t12-,13+,19+,22-,27?/m1/s1
InChIKey
IEODXZXRDPARKL-XCPNYQNWSA-N
Compound name
[(4S,6S,7R,8S)-11-amino-5-(4-chlorobenzoyl)-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

472.11496 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.12224 203.4
[M+Na]+ 495.10418 214.4
[M+NH4]+ 490.14878 210.2
[M+K]+ 511.07812 213.4
[M-H]- 471.10768 211.6
[M+Na-2H]- 493.08963 206.0
[M]+ 472.11441 208.4
[M]- 472.11551 208.4
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.