CID 54675762

5a,11a-dehydrotetracycline

Structural Information

Molecular Formula
C22H22N2O8
SMILES
C[C@@]1(C2=C(C(=O)C3=C1C=CC=C3O)C(=O)[C@]4([C@@H](C2)[C@@H](C(=O)C(=C4O)C(=O)N)N(C)C)O)O
InChI
InChI=1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,29,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1
InChIKey
NFQUDBKTIUTPKR-ILGMQVKHSA-N
Compound name
(4S,4aS,6S,12aR)-4-(dimethylamino)-1,6,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

32
Patents

442.1376 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.14488 195.4
[M+Na]+ 465.12682 203.7
[M-H]- 441.13032 197.3
[M+NH4]+ 460.17142 209.0
[M+K]+ 481.10076 202.0
[M+H-H2O]+ 425.13486 190.0
[M+HCOO]- 487.13580 204.6
[M+CH3COO]- 501.15145 238.9
[M+Na-2H]- 463.11227 196.9
[M]+ 442.13705 195.7
[M]- 442.13815 195.7
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