PubChemLite - Tigecycline (C29H39N5O8)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NCC(=O)NC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C

InChI

InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36-37,40,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1

InChIKey

SOVUOXKZCCAWOJ-HJYUBDRYSA-N

Compound name

(4S,4aS,5aR,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-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]+	586.28713	229.5
[M+Na]+	608.26907	231.7
[M+NH4]+	603.31367	231.7
[M+K]+	624.24301	230.6
[M-H]-	584.27257	225.2
[M+Na-2H]-	606.25452	247.0
[M]+	585.27930	229.7
[M]-	585.28040	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.28713

229.5

[M+Na]+

608.26907

231.7

[M+NH4]+

603.31367

231.7

[M+K]+

624.24301

230.6

[M-H]-

584.27257

225.2

[M+Na-2H]-

606.25452

247.0

[M]+

585.27930

229.7

[M]-

585.28040

229.7

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

Tigecycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe