PubChemLite - Pipacycline (C29H38N4O9)

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=C1C=CC=C4O)O)O)O)C(=O)NCN5CCN(CC5)CCO)N(C)C)O

InChI

InChI=1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,22,34-36,39,41-42H,7-14H2,1-3H3,(H,30,40)/t16-,17-,22-,28+,29-/m0/s1

InChIKey

RAUQZDNDLCIQFJ-REHNUXHNSA-N

Compound name

(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-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]+	587.27113	234.4
[M+Na]+	609.25307	231.7
[M-H]-	585.25657	220.9
[M+NH4]+	604.29767	228.0
[M+K]+	625.22701	235.5
[M+H-H2O]+	569.26111	226.0
[M+HCOO]-	631.26205	230.1
[M+CH3COO]-	645.27770	263.3
[M+Na-2H]-	607.23852	247.4
[M]+	586.26330	240.5
[M]-	586.26440	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.27113

234.4

[M+Na]+

609.25307

231.7

[M-H]-

585.25657

220.9

[M+NH4]+

604.29767

228.0

[M+K]+

625.22701

235.5

[M+H-H2O]+

569.26111

226.0

[M+HCOO]-

631.26205

230.1

[M+CH3COO]-

645.27770

263.3

[M+Na-2H]-

607.23852

247.4

[M]+

586.26330

240.5

[M]-

586.26440

240.5

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

Pipacycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe