5a,11a-dehydrotetracycline (C22H22N2O8)

Structural Information

Molecular Formula

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

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]+	443.144876	195.4
[M+Na]+	465.126818	203.7
[M-H]-	441.130324	197.3
[M+NH4]+	460.171423	209.0
[M+K]+	481.100758	202.0
[M+H-H2O]+	425.134860	190.0
[M+HCOO]-	487.135801	204.6
[M+CH3COO]-	501.151451	238.9
[M+Na-2H]-	463.112266	196.9
[M]+	442.13705142	195.7
[M]-	442.13814858	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.144876

195.4

[M+Na]+

465.126818

203.7

[M-H]-

441.130324

197.3

[M+NH4]+

460.171423

209.0

[M+K]+

481.100758

202.0

[M+H-H2O]+

425.134860

190.0

[M+HCOO]-

487.135801

204.6

[M+CH3COO]-

501.151451

238.9

[M+Na-2H]-

463.112266

196.9

[M]+

442.13705142

195.7

[M]-

442.13814858

195.7

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

5a,11a-dehydrotetracycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe