PubChemLite - 2-methoxy-4-(3,3,7,8-tetramethyl-1-oxo-2,3,4,5,10,11-hexahydro-1h-dibenzo[b,e][1,4]diazepin-11-yl)phenyl acetate (C26H30N2O4)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1C)NC3=C(C(N2)C4=CC(=C(C=C4)OC(=O)C)OC)C(=O)CC(C3)(C)C

InChI

InChI=1S/C26H30N2O4/c1-14-9-18-19(10-15(14)2)28-25(24-20(27-18)12-26(4,5)13-21(24)30)17-7-8-22(32-16(3)29)23(11-17)31-6/h7-11,25,27-28H,12-13H2,1-6H3

InChIKey

VFLLVJXBOMJHSF-UHFFFAOYSA-N

Compound name

[2-methoxy-4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	435.22783	208.4
[M+Na]+	457.20977	215.6
[M-H]-	433.21327	213.1
[M+NH4]+	452.25437	218.1
[M+K]+	473.18371	214.2
[M+H-H2O]+	417.21781	199.5
[M+HCOO]-	479.21875	217.9
[M+CH3COO]-	493.23440	230.4
[M+Na-2H]-	455.19522	206.9
[M]+	434.22000	206.3
[M]-	434.22110	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.22783

208.4

[M+Na]+

457.20977

215.6

[M-H]-

433.21327

213.1

[M+NH4]+

452.25437

218.1

[M+K]+

473.18371

214.2

[M+H-H2O]+

417.21781

199.5

[M+HCOO]-

479.21875

217.9

[M+CH3COO]-

493.23440

230.4

[M+Na-2H]-

455.19522

206.9

[M]+

434.22000

206.3

[M]-

434.22110

206.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe