PubChemLite - Chlortetracycline (C22H23ClN2O8)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O

InChI

InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1

InChIKey

DHPRQBPJLMKORJ-XRNKAMNCSA-N

Compound name

(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-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]+	479.12158	201.0
[M+Na]+	501.10352	210.2
[M-H]-	477.10702	202.1
[M+NH4]+	496.14812	214.0
[M+K]+	517.07746	207.7
[M+H-H2O]+	461.11156	197.9
[M+HCOO]-	523.11250	204.7
[M+CH3COO]-	537.12815	242.6
[M+Na-2H]-	499.08897	201.5
[M]+	478.11375	203.4
[M]-	478.11485	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.12158

201.0

[M+Na]+

501.10352

210.2

[M-H]-

477.10702

202.1

[M+NH4]+

496.14812

214.0

[M+K]+

517.07746

207.7

[M+H-H2O]+

461.11156

197.9

[M+HCOO]-

523.11250

204.7

[M+CH3COO]-

537.12815

242.6

[M+Na-2H]-

499.08897

201.5

[M]+

478.11375

203.4

[M]-

478.11485

203.4

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

Chlortetracycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe