PubChemLite - Nsc698233 (C47H72O10)

Structural Information

Molecular Formula

SMILES

C#CC(/C=C/C(CCCC(CC#CC(C#CCCCCC(/C=C/CCCC(/C=C/CCCCCCCCCCCCCC(C(C#CC(=O)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C47H72O10/c1-2-39(48)35-36-44(53)33-24-32-43(52)31-23-30-42(51)27-19-15-14-18-26-41(50)29-21-16-20-28-40(49)25-17-12-10-8-6-4-3-5-7-9-11-13-22-34-45(54)46(55)37-38-47(56)57/h1,17,21,25,29,35-36,39-46,48-55H,3-16,18,20,22,24,26,28,31-34H2,(H,56,57)/b25-17+,29-21+,36-35+

InChIKey

NIZILVGZRWGVQW-FRAQYRCGSA-N

Compound name

(19E,25E,43E)-4,5,21,27,34,38,42,45-octahydroxyheptatetraconta-19,25,43-trien-2,32,35,46-tetraynoic acid

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]+	797.51988	344.6
[M+Na]+	819.50182	344.1
[M-H]-	795.50532	343.4
[M+NH4]+	814.54642	344.3
[M+K]+	835.47576	345.5
[M+H-H2O]+	779.50986	343.6
[M+HCOO]-	841.51080	340.5
[M+CH3COO]-	855.52645	258.1
[M+Na-2H]-	817.48727	341.4
[M]+	796.51205	343.4
[M]-	796.51315	343.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

797.51988

344.6

[M+Na]+

819.50182

344.1

[M-H]-

795.50532

343.4

[M+NH4]+

814.54642

344.3

[M+K]+

835.47576

345.5

[M+H-H2O]+

779.50986

343.6

[M+HCOO]-

841.51080

340.5

[M+CH3COO]-

855.52645

258.1

[M+Na-2H]-

817.48727

341.4

[M]+

796.51205

343.4

[M]-

796.51315

343.4

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

Nsc698233

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe