PubChemLite - Nesodine (C27H30O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C=C1)[C@@H]3C[C@H](C[C@H]4C3CCCC4)OC(=O)/C=C\C5=CC2=C(C=C5)O)OC

InChI

InChI=1S/C27H30O5/c1-30-24-11-9-20-21-15-18(14-17-5-3-4-6-19(17)21)32-25(29)12-8-16-7-10-23(28)22(13-16)26(20)27(24)31-2/h7-13,17-19,21,28H,3-6,14-15H2,1-2H3/b12-8-/t17-,18-,19?,21+/m0/s1

InChIKey

FICKEVYMKDEOLD-CNQZXMBOSA-N

Compound name

(1R,13Z,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one

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]+	435.21660	201.8
[M+Na]+	457.19854	206.2
[M-H]-	433.20204	202.0
[M+NH4]+	452.24314	211.2
[M+K]+	473.17248	203.3
[M+H-H2O]+	417.20658	195.7
[M+HCOO]-	479.20752	207.6
[M+CH3COO]-	493.22317	207.5
[M+Na-2H]-	455.18399	203.8
[M]+	434.20877	199.2
[M]-	434.20987	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.21660

201.8

[M+Na]+

457.19854

206.2

[M-H]-

433.20204

202.0

[M+NH4]+

452.24314

211.2

[M+K]+

473.17248

203.3

[M+H-H2O]+

417.20658

195.7

[M+HCOO]-

479.20752

207.6

[M+CH3COO]-

493.22317

207.5

[M+Na-2H]-

455.18399

203.8

[M]+

434.20877

199.2

[M]-

434.20987

199.2

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

Nesodine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe