PubChemLite - Sarecycline (C24H29N3O8)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)CN(C)OC

InChI

InChI=1S/C24H29N3O8/c1-26(2)18-13-8-11-7-12-10(9-27(3)35-4)5-6-14(28)16(12)19(29)15(11)21(31)24(13,34)22(32)17(20(18)30)23(25)33/h5-6,11,13,18,28-29,32,34H,7-9H2,1-4H3,(H2,25,33)/t11-,13-,18-,24-/m0/s1

InChIKey

AYUMVPHUMFKFPJ-SBAJWEJLSA-N

Compound name

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[methoxy(methyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-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]+	488.20275	209.2
[M+Na]+	510.18469	215.6
[M+NH4]+	505.22929	213.5
[M+K]+	526.15863	212.2
[M-H]-	486.18819	209.4
[M+Na-2H]-	508.17014	207.4
[M]+	487.19492	209.6
[M]-	487.19602	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.20275

209.2

[M+Na]+

510.18469

215.6

[M+NH4]+

505.22929

213.5

[M+K]+

526.15863

212.2

[M-H]-

486.18819

209.4

[M+Na-2H]-

508.17014

207.4

[M]+

487.19492

209.6

[M]-

487.19602

209.6

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

Sarecycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe