2,4-dihydroxy-3-[3-[(1s,5s,6r,7s,9s)-10-hydroxy-5,9-dimethyl-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@]12C[C@]34CC1(C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O)O2)O

InChI

InChI=1S/C24H27NO8/c1-21(7-6-16(28)25-17-13(26)4-3-12(18(17)29)20(30)31)15(27)5-8-23-10-22(2)24(32,11-23)9-14(33-22)19(21)23/h3-5,8,14,19,26,29,32H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t14-,19-,21+,22-,23+,24?/m0/s1

InChIKey

ILKMEZLYLINVRK-OITICLHDSA-N

Compound name

2,4-dihydroxy-3-[3-[(1S,5S,6R,7S,9S)-10-hydroxy-5,9-dimethyl-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	197.8
[M+Na]+	480.162898	202.3
[M-H]-	456.166404	196.6
[M+NH4]+	475.207503	218.1
[M+K]+	496.136838	199.6
[M+H-H2O]+	440.170940	193.8
[M+HCOO]-	502.171881	199.7
[M+CH3COO]-	516.187531	204.0
[M+Na-2H]-	478.148346	203.6
[M]+	457.17313142	203.8
[M]-	457.17422858	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.180956

197.8

[M+Na]+

480.162898

202.3

[M-H]-

456.166404

196.6

[M+NH4]+

475.207503

218.1

[M+K]+

496.136838

199.6

[M+H-H2O]+

440.170940

193.8

[M+HCOO]-

502.171881

199.7

[M+CH3COO]-

516.187531

204.0

[M+Na-2H]-

478.148346

203.6

[M]+

457.17313142

203.8

[M]-

457.17422858

203.8

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)-10-hydroxy-5,9-dimethyl-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