CID 6439954

5h-pyrrolo(2,1-c)(1,4)benzodiazepin-5-one, 1,2,3,10,11,11a-hexahydro-2-ethylidene-7,8,11-trimethoxy-

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]+ 319.165236 173.5
[M+Na]+ 341.147178 181.0
[M-H]- 317.150684 176.5
[M+NH4]+ 336.191783 188.3
[M+K]+ 357.121118 180.6
[M+H-H2O]+ 301.155220 166.6
[M+HCOO]- 363.156161 188.0
[M+CH3COO]- 377.171811 207.8
[M+Na-2H]- 339.132626 173.4
[M]+ 318.15741142 172.8
[M]- 318.15850858 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.