PubChemLite - Solacauline (C43H69NO14)

Structural Information

Molecular Formula

SMILES

CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(CO7)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)C)C)C

InChI

InChI=1S/C43H69NO14/c1-19-5-8-26-20(2)31-27(44(26)15-19)14-25-23-7-6-21-13-22(9-11-42(21,3)24(23)10-12-43(25,31)4)55-39-36(50)33(47)29(17-53-39)57-40-37(51)34(48)30(18-54-40)58-41-38(52)35(49)32(46)28(16-45)56-41/h6,19-20,22-41,45-52H,5,7-18H2,1-4H3

InChIKey

WNUZFFNCQHQMDD-UHFFFAOYSA-N

Compound name

2-[6-[4,5-dihydroxy-6-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	824.47908	284.1
[M+Na]+	846.46102	283.0
[M+NH4]+	841.50562	282.9
[M+K]+	862.43496	290.1
[M-H]-	822.46452	277.2
[M+Na-2H]-	844.44647	293.8
[M]+	823.47125	281.6
[M]-	823.47235	281.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

824.47908

284.1

[M+Na]+

846.46102

283.0

[M+NH4]+

841.50562

282.9

[M+K]+

862.43496

290.1

[M-H]-

822.46452

277.2

[M+Na-2H]-

844.44647

293.8

[M]+

823.47125

281.6

[M]-

823.47235

281.6

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

Solacauline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe