CID 5459873

Methyl (1s,12s,14s,15e)-15-ethylidene-13-formyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate

Structural Information

Molecular Formula
C21H22N2O3
SMILES
C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=CC=CC=C45)(C=O)C(=O)OC
InChI
InChI=1S/C21H22N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,11,15,17-18,22H,8-10H2,1-2H3/b12-3-/t15-,17-,18-,21?/m0/s1
InChIKey
BRJNQOSDCDNITN-WBOATDDDSA-N
Compound name
methyl (1S,12S,14S,15E)-15-ethylidene-13-formyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

17
Patents

350.16306 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.17034 182.6
[M+Na]+ 373.15228 194.0
[M+NH4]+ 368.19688 193.0
[M+K]+ 389.12622 185.9
[M-H]- 349.15578 180.8
[M+Na-2H]- 371.13773 179.4
[M]+ 350.16251 183.7
[M]- 350.16361 183.7
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.