CID 122198285

4-methylamino-4-dedimethylamino-anhydrotetracycline

Structural Information

Molecular Formula
C21H20N2O7
SMILES
CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)NC)O)O
InChI
InChI=1S/C21H20N2O7/c1-7-8-4-3-5-11(24)12(8)16(25)13-9(7)6-10-15(23-2)17(26)14(20(22)29)19(28)21(10,30)18(13)27/h3-5,10,15,23-25,28,30H,6H2,1-2H3,(H2,22,29)/t10-,15-,21-/m0/s1
InChIKey
LJLCFQKDCDGSSK-QYAMTVPHSA-N
Compound name
(4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

412.12704 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.13432 191.7
[M+Na]+ 435.11626 200.2
[M-H]- 411.11976 192.8
[M+NH4]+ 430.16086 204.2
[M+K]+ 451.09020 196.5
[M+H-H2O]+ 395.12430 185.6
[M+HCOO]- 457.12524 202.1
[M+CH3COO]- 471.14089 231.2
[M+Na-2H]- 433.10171 193.0
[M]+ 412.12649 190.5
[M]- 412.12759 190.5
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.