CID 6446898

Sen 215

Structural Information

Molecular Formula
C15H18N2O3
SMILES
C/C=C/1\C[C@H]2CNC3=CC(=C(C=C3C(=O)N2C1)OC)O
InChI
InChI=1S/C15H18N2O3/c1-3-9-4-10-7-16-12-6-13(18)14(20-2)5-11(12)15(19)17(10)8-9/h3,5-6,10,16,18H,4,7-8H2,1-2H3/b9-3+/t10-/m0/s1
InChIKey
ADJCUGGUTJEHEC-RZCNENHTSA-N
Compound name
(6aS,8E)-8-ethylidene-3-hydroxy-2-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

274.13174 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.13902 162.8
[M+Na]+ 297.12096 170.2
[M-H]- 273.12446 164.6
[M+NH4]+ 292.16556 178.5
[M+K]+ 313.09490 168.6
[M+H-H2O]+ 257.12900 156.4
[M+HCOO]- 319.12994 176.5
[M+CH3COO]- 333.14559 172.8
[M+Na-2H]- 295.10641 163.8
[M]+ 274.13119 158.1
[M]- 274.13229 158.1
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

patents stripe