CID 2879420

Methyl 4-(3,3,7,8-tetramethyl-1-oxo-2,3,4,5,10,11-hexahydro-1h-dibenzo[b,e][1,4]diazepin-11-yl)benzoate

Structural Information

Molecular Formula
C25H28N2O3
SMILES
CC1=CC2=C(C=C1C)NC3=C(C(N2)C4=CC=C(C=C4)C(=O)OC)C(=O)CC(C3)(C)C
InChI
InChI=1S/C25H28N2O3/c1-14-10-18-19(11-15(14)2)27-23(16-6-8-17(9-7-16)24(29)30-5)22-20(26-18)12-25(3,4)13-21(22)28/h6-11,23,26-27H,12-13H2,1-5H3
InChIKey
WQQQCGKAADEQTM-UHFFFAOYSA-N
Compound name
methyl 4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.21 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.21728 201.4
[M+Na]+ 427.19922 208.6
[M-H]- 403.20272 205.9
[M+NH4]+ 422.24382 212.2
[M+K]+ 443.17316 206.1
[M+H-H2O]+ 387.20726 192.7
[M+HCOO]- 449.20820 211.2
[M+CH3COO]- 463.22385 208.8
[M+Na-2H]- 425.18467 200.8
[M]+ 404.20945 197.2
[M]- 404.21055 197.2
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.