2,4-dihydroxy-3-[3-[(1s,5s,6r,7s,9s,10s)-9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid (C24H27NO8)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@@H]2[C@@H]3C[C@@H]4C[C@]2(C[C@@]4(O3)CO)C=CC1=O)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O

InChI

InChI=1S/C24H27NO8/c1-22(6-5-17(29)25-18-14(27)3-2-13(19(18)30)21(31)32)16(28)4-7-23-9-12-8-15(20(22)23)33-24(12,10-23)11-26/h2-4,7,12,15,20,26-27,30H,5-6,8-11H2,1H3,(H,25,29)(H,31,32)/t12-,15+,20+,22-,23+,24-/m1/s1

InChIKey

NNGABSPACJBNCJ-IVLYYQAZSA-N

Compound name

2,4-dihydroxy-3-[3-[(1S,5S,6R,7S,9S,10S)-9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic 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]+	458.180956	198.0
[M+Na]+	480.162898	201.1
[M-H]-	456.166404	196.6
[M+NH4]+	475.207503	216.4
[M+K]+	496.136838	198.5
[M+H-H2O]+	440.170940	194.0
[M+HCOO]-	502.171881	200.0
[M+CH3COO]-	516.187531	203.8
[M+Na-2H]-	478.148346	202.5
[M]+	457.17313142	203.3
[M]-	457.17422858	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.180956

198.0

[M+Na]+

480.162898

201.1

[M-H]-

456.166404

196.6

[M+NH4]+

475.207503

216.4

[M+K]+

496.136838

198.5

[M+H-H2O]+

440.170940

194.0

[M+HCOO]-

502.171881

200.0

[M+CH3COO]-

516.187531

203.8

[M+Na-2H]-

478.148346

202.5

[M]+

457.17313142

203.3

[M]-

457.17422858

203.3

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

2,4-dihydroxy-3-[3-[(1s,5s,6r,7s,9s,10s)-9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe