PubChemLite - Diazepinomicin (C28H34N2O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CN1C2=C(C(=CC(=C2)O)O)NC3=C(C1=O)C=CC=C3O)/C)/C)C

InChI

InChI=1S/C28H34N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7-8,10,12-14,16-17,29,31-33H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+

InChIKey

SALVHVNECODMJP-GNUCVDFRSA-N

Compound name

1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one

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]+	463.25914	213.5
[M+Na]+	485.24108	221.2
[M+NH4]+	480.28568	215.7
[M+K]+	501.21502	216.9
[M-H]-	461.24458	211.4
[M+Na-2H]-	483.22653	211.6
[M]+	462.25131	213.6
[M]-	462.25241	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.25914

213.5

[M+Na]+

485.24108

221.2

[M+NH4]+

480.28568

215.7

[M+K]+

501.21502

216.9

[M-H]-

461.24458

211.4

[M+Na-2H]-

483.22653

211.6

[M]+

462.25131

213.6

[M]-

462.25241

213.6

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

Diazepinomicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe