PubChemLite - Fulvyne a (C47H72O12)

Structural Information

Molecular Formula

SMILES

C#CC(/C=C/C(CCCC(CC#CC(C#CC(CCCC(=O)CCCCC/C=C/C(CCCCCCCCCCCCC(C(C(C#CC(=O)O)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C47H72O12/c1-2-37(48)31-32-41(52)27-19-25-40(51)26-20-29-43(54)34-33-42(53)28-18-24-39(50)23-16-12-9-11-15-22-38(49)21-14-10-7-5-3-4-6-8-13-17-30-44(55)47(59)45(56)35-36-46(57)58/h1,15,22,31-32,37-38,40-45,47-49,51-56,59H,3-14,16-19,21,23-28,30H2,(H,57,58)/b22-15+,32-31+

InChIKey

HCYVKXJJRVFHDS-WWKKMSDWSA-N

Compound name

(20E,43E)-4,5,6,19,31,34,38,42,45-nonahydroxy-27-oxoheptatetraconta-20,43-dien-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]+	829.50968	350.9
[M+Na]+	851.49162	350.2
[M-H]-	827.49512	350.1
[M+NH4]+	846.53622	350.8
[M+K]+	867.46556	351.7
[M+H-H2O]+	811.49966	349.7
[M+HCOO]-	873.50060	345.5
[M+CH3COO]-	887.51625	258.8
[M+Na-2H]-	849.47707	347.1
[M]+	828.50185	349.8
[M]-	828.50295	349.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

829.50968

350.9

[M+Na]+

851.49162

350.2

[M-H]-

827.49512

350.1

[M+NH4]+

846.53622

350.8

[M+K]+

867.46556

351.7

[M+H-H2O]+

811.49966

349.7

[M+HCOO]-

873.50060

345.5

[M+CH3COO]-

887.51625

258.8

[M+Na-2H]-

849.47707

347.1

[M]+

828.50185

349.8

[M]-

828.50295

349.8

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

Fulvyne a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe