PubChemLite - Anhydrochlortetracycline (C22H21ClN2O7)

Structural Information

Molecular Formula

SMILES

CC1=C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C14)Cl)O)O)O)O)C(=O)N)N(C)C

InChI

InChI=1S/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,16,26-27,30,32H,6H2,1-3H3,(H2,24,31)/t9-,16-,22-/m0/s1

InChIKey

WLYIHXRYRNHXOE-BAQLRCJTSA-N

Compound name

(4S,4aS,12aR)-7-chloro-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]+	461.11101	200.2
[M+Na]+	483.09295	209.8
[M-H]-	459.09645	202.8
[M+NH4]+	478.13755	212.7
[M+K]+	499.06689	206.6
[M+H-H2O]+	443.10099	195.7
[M+HCOO]-	505.10193	206.7
[M+CH3COO]-	519.11758	241.7
[M+Na-2H]-	481.07840	199.6
[M]+	460.10318	203.4
[M]-	460.10428	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.11101

200.2

[M+Na]+

483.09295

209.8

[M-H]-

459.09645

202.8

[M+NH4]+

478.13755

212.7

[M+K]+

499.06689

206.6

[M+H-H2O]+

443.10099

195.7

[M+HCOO]-

505.10193

206.7

[M+CH3COO]-

519.11758

241.7

[M+Na-2H]-

481.07840

199.6

[M]+

460.10318

203.4

[M]-

460.10428

203.4

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

Anhydrochlortetracycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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