CID 138911163

11a-hydroxy-oxytetracycline

Structural Information

Molecular Formula
C22H24N2O10
SMILES
C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)[C@]2(C(=O)C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O
InChI
InChI=1S/C22H24N2O10/c1-20(32)7-5-4-6-8(25)9(7)16(28)22(34)15(20)14(27)11-12(24(2)3)13(26)10(18(23)30)17(29)21(11,33)19(22)31/h4-6,11-12,14-15,25,27,29,32-34H,1-3H3,(H2,23,30)/t11-,12+,14-,15-,20-,21-,22+/m1/s1
InChIKey
BWPAUHFEZFTASB-LUVPITIUSA-N
Compound name
(4S,4aR,5R,5aR,6S,11aS,12aR)-4-(dimethylamino)-1,5,6,10,11a,12a-hexahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.1431 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.15038 200.2
[M+Na]+ 499.13232 208.0
[M-H]- 475.13582 199.3
[M+NH4]+ 494.17692 213.0
[M+K]+ 515.10626 207.9
[M+H-H2O]+ 459.14036 196.7
[M+HCOO]- 521.14130 205.0
[M+CH3COO]- 535.15695 242.7
[M+Na-2H]- 497.11777 227.9
[M]+ 476.14255 200.2
[M]- 476.14365 200.2
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.