CID 477733

Chembl3040627

Structural Information

Molecular Formula
C22H25N5O5
SMILES
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)NCCC5=CC=CC=N5
InChI
InChI=1S/C22H25N5O5/c1-11-16(25-8-6-12-5-3-4-7-24-12)19(29)15-13(10-32-21(23)30)22(31-2)20-14(26-20)9-27(22)17(15)18(11)28/h3-5,7,13-14,20,25-26H,6,8-10H2,1-2H3,(H2,23,30)/t13-,14+,20+,22-/m1/s1
InChIKey
FCFOBHCPBZRWFO-PHKAQXKASA-N
Compound name
[(4S,6S,7R,8S)-7-methoxy-12-methyl-10,13-dioxo-11-(2-pyridin-2-ylethylamino)-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

439.18558 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.19286 205.5
[M+Na]+ 462.17480 214.9
[M-H]- 438.17830 210.0
[M+NH4]+ 457.21940 213.5
[M+K]+ 478.14874 207.4
[M+H-H2O]+ 422.18284 199.6
[M+HCOO]- 484.18378 219.0
[M+CH3COO]- 498.19943 235.8
[M+Na-2H]- 460.16025 204.5
[M]+ 439.18503 211.1
[M]- 439.18613 211.1
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.