CID 70689419

Chebi:144377

Structural Information

Molecular Formula
C23H26N2O4
SMILES
C[C@H]([C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC)OC(=O)C
InChI
InChI=1S/C23H26N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-9,14,21,24H,10-13H2,1-3H3/t14-,21+,22+,23+/m1/s1
InChIKey
YBXUUELSZBVEKX-HZTRNQAASA-N
Compound name
methyl (1R,12S,19R)-12-[(1R)-1-acetyloxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.18927 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.19655 193.9
[M+Na]+ 417.17849 202.4
[M+NH4]+ 412.22309 203.6
[M+K]+ 433.15243 197.0
[M-H]- 393.18199 193.7
[M+Na-2H]- 415.16394 195.2
[M]+ 394.18872 195.0
[M]- 394.18982 195.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.