PubChemLite - Clomocycline (C23H25ClN2O9)

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)NCO)N(C)C)O

InChI

InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-29,32,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1

InChIKey

BXTHDFJCJQJHKD-KMVLDZISSA-N

Compound name

(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-N-(hydroxymethyl)-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]+	509.13213	205.9
[M+Na]+	531.11407	213.9
[M-H]-	507.11757	206.0
[M+NH4]+	526.15867	217.2
[M+K]+	547.08801	212.1
[M+H-H2O]+	491.12211	202.9
[M+HCOO]-	553.12305	208.6
[M+CH3COO]-	567.13870	246.0
[M+Na-2H]-	529.09952	207.3
[M]+	508.12430	209.4
[M]-	508.12540	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.13213

205.9

[M+Na]+

531.11407

213.9

[M-H]-

507.11757

206.0

[M+NH4]+

526.15867

217.2

[M+K]+

547.08801

212.1

[M+H-H2O]+

491.12211

202.9

[M+HCOO]-

553.12305

208.6

[M+CH3COO]-

567.13870

246.0

[M+Na-2H]-

529.09952

207.3

[M]+

508.12430

209.4

[M]-

508.12540

209.4

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

Clomocycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe