PubChemLite - Cetocycline (C22H21NO7)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C3=C(C[C@H]4[C@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)C)N)C(=C2C=C1)C)O)O

InChI

InChI=1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,25-26,28,30H,6,23H2,1-3H3/t12-,16+,22+/m0/s1

InChIKey

LUYXWZOOMKBUMB-ONJZCGHCSA-N

Compound name

(1R,4aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione

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]+	412.13908	193.8
[M+Na]+	434.12102	204.9
[M+NH4]+	429.16562	199.9
[M+K]+	450.09496	199.3
[M-H]-	410.12452	194.1
[M+Na-2H]-	432.10647	193.4
[M]+	411.13125	195.3
[M]-	411.13235	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.13908

193.8

[M+Na]+

434.12102

204.9

[M+NH4]+

429.16562

199.9

[M+K]+

450.09496

199.3

[M-H]-

410.12452

194.1

[M+Na-2H]-

432.10647

193.4

[M]+

411.13125

195.3

[M]-

411.13235

195.3

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

Cetocycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe