CID 6439954

Brn 0699380

Structural Information

Molecular Formula
C17H22N2O4
SMILES
C/C=C\1/CC2C(NC3=CC(=C(C=C3C(=O)N2C1)OC)OC)OC
InChI
InChI=1S/C17H22N2O4/c1-5-10-6-13-16(23-4)18-12-8-15(22-3)14(21-2)7-11(12)17(20)19(13)9-10/h5,7-8,13,16,18H,6,9H2,1-4H3/b10-5-
InChIKey
DTARYDCAZYTQPA-YHYXMXQVSA-N
Compound name
(8Z)-8-ethylidene-2,3,6-trimethoxy-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

1
References

0
Patents

318.15796 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.16524 173.5
[M+Na]+ 341.14718 181.0
[M-H]- 317.15068 176.5
[M+NH4]+ 336.19178 188.3
[M+K]+ 357.12112 180.6
[M+H-H2O]+ 301.15522 166.6
[M+HCOO]- 363.15616 188.0
[M+CH3COO]- 377.17181 207.8
[M+Na-2H]- 339.13263 173.4
[M]+ 318.15741 172.8
[M]- 318.15851 172.8
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.