PubChemLite - Anhydrotetracycline (C22H22N2O7)

Structural Information

Molecular Formula

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)N(C)C)O)O

InChI

InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-26,29,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1

InChIKey

KTTKGQINVKPHLY-DOCRCCHOSA-N

Compound name

(4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	427.14998	195.3
[M+Na]+	449.13192	203.3
[M-H]-	425.13542	197.5
[M+NH4]+	444.17652	207.7
[M+K]+	465.10586	200.9
[M+H-H2O]+	409.13996	189.0
[M+HCOO]-	471.14090	205.7
[M+CH3COO]-	485.15655	236.9
[M+Na-2H]-	447.11737	195.4
[M]+	426.14215	195.4
[M]-	426.14325	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.14998

195.3

[M+Na]+

449.13192

203.3

[M-H]-

425.13542

197.5

[M+NH4]+

444.17652

207.7

[M+K]+

465.10586

200.9

[M+H-H2O]+

409.13996

189.0

[M+HCOO]-

471.14090

205.7

[M+CH3COO]-

485.15655

236.9

[M+Na-2H]-

447.11737

195.4

[M]+

426.14215

195.4

[M]-

426.14325

195.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Anhydrotetracycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe