PubChemLite - Lappaconitine, deacetyl- (C30H42N2O7)

Structural Information

Molecular Formula

SMILES

CCN1C[C@@]2(CC[C@@H](C34[C@@H]2CC(C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7N

InChI

InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18?,20+,21-,22+,23+,24?,25+,27-,28+,29?,30+/m1/s1

InChIKey

VSUODASNSRJNCP-WGVBKJPXSA-N

Compound name

[(2S,3S,4S,5R,6S,8S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate

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]+	543.30648	224.8
[M+Na]+	565.28842	228.8
[M+NH4]+	560.33302	236.1
[M+K]+	581.26236	220.8
[M-H]-	541.29192	224.4
[M+Na-2H]-	563.27387	222.5
[M]+	542.29865	225.4
[M]-	542.29975	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.30648

224.8

[M+Na]+

565.28842

228.8

[M+NH4]+

560.33302

236.1

[M+K]+

581.26236

220.8

[M-H]-

541.29192

224.4

[M+Na-2H]-

563.27387

222.5

[M]+

542.29865

225.4

[M]-

542.29975

225.4

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

Lappaconitine, deacetyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe