CID 54694061

Beta-apo-oxytetracycline

Structural Information

Molecular Formula
C22H22N2O8
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

compound 2d structure
2
Annotation Hits

1
References

33
Patents

442.1376 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.14488 201.7
[M+Na]+ 465.12682 209.0
[M-H]- 441.13032 207.7
[M+NH4]+ 460.17142 211.0
[M+K]+ 481.10076 207.9
[M+H-H2O]+ 425.13486 195.6
[M+HCOO]- 487.13580 214.1
[M+CH3COO]- 501.15145 239.7
[M+Na-2H]- 463.11227 197.4
[M]+ 442.13705 203.4
[M]- 442.13815 203.4
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

patents stripe