3-[3-[(1s,5s,6r,7s,9s,10s)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoyl-hydroxyamino]-2,4-dihydroxybenzoic acid (C24H27NO8)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)N(C5=C(C=CC(=C5O)C(=O)O)O)O)O2

InChI

InChI=1S/C24H27NO8/c1-22(7-6-17(28)25(32)18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)33-23(12,2)11-24/h3-5,8,12,15,20,26,29,32H,6-7,9-11H2,1-2H3,(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1

InChIKey

VCXHATQCVJUTOX-OFBLZTNGSA-N

Compound name

3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoyl-hydroxyamino]-2,4-dihydroxybenzoic 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	197.8
[M+Na]+	480.162898	200.8
[M-H]-	456.166404	197.6
[M+NH4]+	475.207503	216.8
[M+K]+	496.136838	199.6
[M+H-H2O]+	440.170940	193.9
[M+HCOO]-	502.171881	200.2
[M+CH3COO]-	516.187531	204.0
[M+Na-2H]-	478.148346	201.5
[M]+	457.17313142	204.0
[M]-	457.17422858	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.180956

197.8

[M+Na]+

480.162898

200.8

[M-H]-

456.166404

197.6

[M+NH4]+

475.207503

216.8

[M+K]+

496.136838

199.6

[M+H-H2O]+

440.170940

193.9

[M+HCOO]-

502.171881

200.2

[M+CH3COO]-

516.187531

204.0

[M+Na-2H]-

478.148346

201.5

[M]+

457.17313142

204.0

[M]-

457.17422858

204.0

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

3-[3-[(1s,5s,6r,7s,9s,10s)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoyl-hydroxyamino]-2,4-dihydroxybenzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe