CID 54678405

Isochlortetracycline

Structural Information

Molecular Formula
C22H23ClN2O8
SMILES
C[C@@]1(C2=C(C=CC(=C2C(=O)O1)O)Cl)[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3)O)O)C(=O)N)N(C)C
InChI
InChI=1S/C22H23ClN2O8/c1-21(15-10(23)4-5-11(26)13(15)20(31)33-21)8-6-9-16(25(2)3)17(28)14(19(24)30)18(29)22(9,32)12(27)7-8/h4-5,8-9,16,26,29,32H,6-7H2,1-3H3,(H2,24,30)/t8-,9-,16-,21-,22-/m0/s1
InChIKey
ZDCFZNSICAQKSV-AXVXPIMKSA-N
Compound name
(4S,4aS,6S,8aR)-6-[(1S)-7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl]-4-(dimethylamino)-1,8a-dihydroxy-3,8-dioxo-4a,5,6,7-tetrahydro-4H-naphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

14
Patents

478.1143 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.12158 202.5
[M+Na]+ 501.10352 211.2
[M-H]- 477.10702 209.1
[M+NH4]+ 496.14812 216.0
[M+K]+ 517.07746 209.3
[M+H-H2O]+ 461.11156 199.5
[M+HCOO]- 523.11250 209.7
[M+CH3COO]- 537.12815 242.5
[M+Na-2H]- 499.08897 201.2
[M]+ 478.11375 205.8
[M]- 478.11485 205.8
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

No patent data available for this compound.