CID 71460627

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-SECMTKEISA-N
Compound name
(3S,4S,5S)-4-[(1S)-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
1
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 202.4
[M+Na]+ 465.12682 210.9
[M+NH4]+ 460.17142 205.5
[M+K]+ 481.10076 211.4
[M-H]- 441.13032 204.7
[M+Na-2H]- 463.11227 200.0
[M]+ 442.13705 203.6
[M]- 442.13815 203.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe