PubChemLite - 16-epipyrohypaconitine (C31H41NO8)

Structural Information

Molecular Formula

SMILES

CN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@H](C(C31)[C@@H]5[C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@@H](C5=O)OC)O)OC)OC)COC

InChI

InChI=1S/C31H41NO8/c1-32-14-29(15-36-2)12-11-18(37-3)31-17-13-30(35)26(40-28(34)16-9-7-6-8-10-16)19(17)20(22(33)27(30)39-5)21(25(31)32)23(38-4)24(29)31/h6-10,17-21,23-27,35H,11-15H2,1-5H3/t17-,18+,19+,20+,21?,23+,24-,25?,26-,27-,29+,30-,31?/m1/s1

InChIKey

JLMFDWPNHVELBS-SKYCUDPYSA-N

Compound name

[(2R,3S,4R,5R,6S,8S,13S,16S,17R,18R)-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-7-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

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]+	556.29048	225.7
[M+Na]+	578.27242	228.3
[M-H]-	554.27592	228.0
[M+NH4]+	573.31702	242.0
[M+K]+	594.24636	224.7
[M+H-H2O]+	538.28046	216.6
[M+HCOO]-	600.28140	225.2
[M+CH3COO]-	614.29705	229.8
[M+Na-2H]-	576.25787	222.5
[M]+	555.28265	229.9
[M]-	555.28375	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.29048

225.7

[M+Na]+

578.27242

228.3

[M-H]-

554.27592

228.0

[M+NH4]+

573.31702

242.0

[M+K]+

594.24636

224.7

[M+H-H2O]+

538.28046

216.6

[M+HCOO]-

600.28140

225.2

[M+CH3COO]-

614.29705

229.8

[M+Na-2H]-

576.25787

222.5

[M]+

555.28265

229.9

[M]-

555.28375

229.9

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

16-epipyrohypaconitine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe