PubChemLite - Fl-120b (C22H18N2O7)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)O[C@H]1C2=C([C@H]([C@@H]3[C@@]1(O3)C)O)C4=C(C2=[N+]=[N-])C(=O)C5=C(C4=O)C=CC=C5O

InChI

InChI=1S/C22H18N2O7/c1-7(2)21(29)30-19-14-12(18(28)20-22(19,3)31-20)11-13(15(14)24-23)17(27)10-8(16(11)26)5-4-6-9(10)25/h4-7,18-20,25,28H,1-3H3/t18-,19+,20-,22-/m1/s1

InChIKey

RPARKPVSEAVPID-XAPVIXHLSA-N

Compound name

[(3R,4R,6R,7S)-9-diazo-3,13-dihydroxy-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] 2-methylpropanoate

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]+	423.11868	188.5
[M+Na]+	445.10062	200.6
[M-H]-	421.10412	196.6
[M+NH4]+	440.14522	199.1
[M+K]+	461.07456	191.0
[M+H-H2O]+	405.10866	187.8
[M+HCOO]-	467.10960	205.8
[M+CH3COO]-	481.12525	227.1
[M+Na-2H]-	443.08607	195.7
[M]+	422.11085	197.2
[M]-	422.11195	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.11868

188.5

[M+Na]+

445.10062

200.6

[M-H]-

421.10412

196.6

[M+NH4]+

440.14522

199.1

[M+K]+

461.07456

191.0

[M+H-H2O]+

405.10866

187.8

[M+HCOO]-

467.10960

205.8

[M+CH3COO]-

481.12525

227.1

[M+Na-2H]-

443.08607

195.7

[M]+

422.11085

197.2

[M]-

422.11195

197.2

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

Fl-120b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe