PubChemLite - Lankacidinol 18-ol (C25H37NO7)

Structural Information

Molecular Formula

SMILES

CC1C2CC(/C=C\C(=C/CC(/C=C\C(=C/C(C(C1O)(C(=O)O2)C)NC(=O)C(C)O)\C)O)\C)O

InChI

InChI=1S/C25H37NO7/c1-14-6-9-18(28)10-8-15(2)12-21(26-23(31)17(4)27)25(5)22(30)16(3)20(33-24(25)32)13-19(29)11-7-14/h6-8,10-12,16-22,27-30H,9,13H2,1-5H3,(H,26,31)/b10-8-,11-7-,14-6-,15-12-

InChIKey

SLPFKLUVLFONNI-MPJWFRRFSA-N

Compound name

2-hydroxy-N-[(3Z,5Z,9Z,11Z)-7,13,18-trihydroxy-1,4,10,19-tetramethyl-17-oxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-2-yl]propanamide

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]+	464.26428	242.8
[M+Na]+	486.24622	240.0
[M-H]-	462.24972	220.8
[M+NH4]+	481.29082	251.2
[M+K]+	502.22016	241.2
[M+H-H2O]+	446.25426	245.3
[M+HCOO]-	508.25520	232.2
[M+CH3COO]-	522.27085	232.0
[M+Na-2H]-	484.23167	244.3
[M]+	463.25645	243.7
[M]-	463.25755	243.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.26428

242.8

[M+Na]+

486.24622

240.0

[M-H]-

462.24972

220.8

[M+NH4]+

481.29082

251.2

[M+K]+

502.22016

241.2

[M+H-H2O]+

446.25426

245.3

[M+HCOO]-

508.25520

232.2

[M+CH3COO]-

522.27085

232.0

[M+Na-2H]-

484.23167

244.3

[M]+

463.25645

243.7

[M]-

463.25755

243.7

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

Lankacidinol 18-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe