Beta-apo-oxytetracycline (C22H22N2O8)

Structural Information

Molecular Formula

SMILES

CC1=C2C=CC=C(C2=C(C3=C1[C@H](OC3=O)[C@H]4[C@@H](C(=C(C(=O)[C@@H]4O)C(=O)N)O)N(C)C)O)O

InChI

InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)20(32-22(12)31)13-15(24(2)3)17(27)14(21(23)30)19(29)18(13)28/h4-6,13,15,18,20,25-28H,1-3H3,(H2,23,30)/t13-,15-,18+,20-/m0/s1

InChIKey

DRKMHDAKULCOKQ-VPZFNDQJSA-N

Compound name

(3S,4S,5R)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide

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]+	443.144876	201.7
[M+Na]+	465.126818	209.0
[M-H]-	441.130324	207.7
[M+NH4]+	460.171423	211.0
[M+K]+	481.100758	207.9
[M+H-H2O]+	425.134860	195.6
[M+HCOO]-	487.135801	214.1
[M+CH3COO]-	501.151451	239.7
[M+Na-2H]-	463.112266	197.4
[M]+	442.13705142	203.4
[M]-	442.13814858	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.144876

201.7

[M+Na]+

465.126818

209.0

[M-H]-

441.130324

207.7

[M+NH4]+

460.171423

211.0

[M+K]+

481.100758

207.9

[M+H-H2O]+

425.134860

195.6

[M+HCOO]-

487.135801

214.1

[M+CH3COO]-

501.151451

239.7

[M+Na-2H]-

463.112266

197.4

[M]+

442.13705142

203.4

[M]-

442.13814858

203.4

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

Beta-apo-oxytetracycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe