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 208.6
[M+Na]+ 495.10418 219.9
[M-H]- 471.10768 215.5
[M+NH4]+ 490.14878 218.1
[M+K]+ 511.07812 212.7
[M+H-H2O]+ 455.11222 205.0
[M+HCOO]- 517.11316 218.7
[M+CH3COO]- 531.12881 242.6
[M+Na-2H]- 493.08963 204.9
[M]+ 472.11441 217.5
[M]- 472.11551 217.5
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.