PubChemLite - H3b-8800 (C31H45N3O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1/C=C/[C@@H]([C@](CC[C@H](CC(=O)O[C@@H]1/C(=C/C=C/[C@@H](C)C2=CC=CC=N2)/C)O)(C)O)OC(=O)N3CCN(CC3)C

InChI

InChI=1S/C31H45N3O6/c1-22(26-11-6-7-16-32-26)9-8-10-23(2)29-24(3)12-13-27(39-30(37)34-19-17-33(5)18-20-34)31(4,38)15-14-25(35)21-28(36)40-29/h6-13,16,22,24-25,27,29,35,38H,14-15,17-21H2,1-5H3/b9-8+,13-12+,23-10+/t22-,24+,25-,27+,29-,31-/m1/s1

InChIKey

YOIQWBAHJZGRFW-WVRLKXNASA-N

Compound name

[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate

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]+	556.33808	235.3
[M+Na]+	578.32002	235.0
[M-H]-	554.32352	234.9
[M+NH4]+	573.36462	231.5
[M+K]+	594.29396	232.4
[M+H-H2O]+	538.32806	227.7
[M+HCOO]-	600.32900	236.3
[M+CH3COO]-	614.34465	243.4
[M+Na-2H]-	576.30547	225.4
[M]+	555.33025	227.2
[M]-	555.33135	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.33808

235.3

[M+Na]+

578.32002

235.0

[M-H]-

554.32352

234.9

[M+NH4]+

573.36462

231.5

[M+K]+

594.29396

232.4

[M+H-H2O]+

538.32806

227.7

[M+HCOO]-

600.32900

236.3

[M+CH3COO]-

614.34465

243.4

[M+Na-2H]-

576.30547

225.4

[M]+

555.33025

227.2

[M]-

555.33135

227.2

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

H3b-8800

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe