PubChemLite - Fostriecin (C19H27O9P)

Structural Information

Molecular Formula

SMILES

C[C@@](/C=C/[C@H]1CC=CC(=O)O1)([C@@H](C[C@H](/C=C\C=C/C=C/CO)O)OP(=O)(O)O)O

InChI

InChI=1S/C19H27O9P/c1-19(23,12-11-16-9-7-10-18(22)27-16)17(28-29(24,25)26)14-15(21)8-5-3-2-4-6-13-20/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,26)/b3-2-,6-4+,8-5-,12-11+/t15-,16+,17+,19+/m0/s1

InChIKey

ZMQRJWIYMXZORG-DSWNLJKISA-N

Compound name

[(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate

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]+	431.14656	202.0
[M+Na]+	453.12850	202.1
[M-H]-	429.13200	196.2
[M+NH4]+	448.17310	178.5
[M+K]+	469.10244	199.3
[M+H-H2O]+	413.13654	193.5
[M+HCOO]-	475.13748	197.4
[M+CH3COO]-	489.15313	213.3
[M+Na-2H]-	451.11395	199.3
[M]+	430.13873	201.6
[M]-	430.13983	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.14656

202.0

[M+Na]+

453.12850

202.1

[M-H]-

429.13200

196.2

[M+NH4]+

448.17310

178.5

[M+K]+

469.10244

199.3

[M+H-H2O]+

413.13654

193.5

[M+HCOO]-

475.13748

197.4

[M+CH3COO]-

489.15313

213.3

[M+Na-2H]-

451.11395

199.3

[M]+

430.13873

201.6

[M]-

430.13983

201.6

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

Fostriecin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe