CID 122706119

11a-hydroxytetracycline-6,12-hemiketal

Structural Information

Molecular Formula
C22H24N2O9
SMILES
CC12[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4([C@]([C@]3(C(=O)C5=C1C=CC=C5O)O)(O2)O)O)O)C(=O)N)N(C)C
InChI
InChI=1S/C22H24N2O9/c1-19-8-5-4-6-10(25)12(8)16(27)21(31)11(19)7-9-14(24(2)3)15(26)13(18(23)29)17(28)20(9,30)22(21,32)33-19/h4-6,9,11,14,25,28,30-32H,7H2,1-3H3,(H2,23,29)/t9-,11+,14-,19?,20+,21-,22+/m0/s1
InChIKey
UXSIWXWYCQJRIW-IKHTTYFYSA-N
Compound name
(3R,4R,8S,9S,11S,12S)-8-(dimethylamino)-3,4,5,12,15-pentahydroxy-1-methyl-7,13-dioxo-2-oxapentacyclo[9.8.0.03,12.04,9.014,19]nonadeca-5,14(19),15,17-tetraene-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

460.1482 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.15548 196.6
[M+Na]+ 483.13742 205.0
[M-H]- 459.14092 197.3
[M+NH4]+ 478.18202 214.1
[M+K]+ 499.11136 204.3
[M+H-H2O]+ 443.14546 193.2
[M+HCOO]- 505.14640 201.0
[M+CH3COO]- 519.16205 239.3
[M+Na-2H]- 481.12287 202.1
[M]+ 460.14765 199.1
[M]- 460.14875 199.1
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.