CID 101287862

(+)-echitovenine

Structural Information

Molecular Formula
C23H28N2O4
SMILES
C[C@H]([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C
InChI
InChI=1S/C23H28N2O4/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/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/t14-,21+,22+,23+/m1/s1
InChIKey
UELNVPGLHDEZFM-HZTRNQAASA-N
Compound name
methyl (1R,12R,19R)-12-[(1R)-1-acetyloxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.2049 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.21218 195.2
[M+Na]+ 419.19412 202.6
[M+NH4]+ 414.23872 204.8
[M+K]+ 435.16806 197.5
[M-H]- 395.19762 194.7
[M+Na-2H]- 417.17957 195.6
[M]+ 396.20435 196.0
[M]- 396.20545 196.0
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.