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]propanoylamino]-2,4,5-trihydroxybenzoic 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)NC5=C(C(=CC(=C5O)O)C(=O)O)O)O2

InChI

InChI=1S/C24H27NO8/c1-22(5-4-16(28)25-17-18(29)12(21(31)32)8-13(26)19(17)30)15(27)3-6-24-9-11-7-14(20(22)24)33-23(11,2)10-24/h3,6,8,11,14,20,26,29-30H,4-5,7,9-10H2,1-2H3,(H,25,28)(H,31,32)/t11-,14+,20+,22-,23+,24+/m1/s1

InChIKey

ZDERMODTPQYHPX-GAOCTFAKSA-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]propanoylamino]-2,4,5-trihydroxybenzoic 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	198.5
[M+Na]+	480.162898	202.3
[M-H]-	456.166404	197.4
[M+NH4]+	475.207503	217.2
[M+K]+	496.136838	199.9
[M+H-H2O]+	440.170940	194.9
[M+HCOO]-	502.171881	200.4
[M+CH3COO]-	516.187531	204.5
[M+Na-2H]-	478.148346	202.4
[M]+	457.17313142	204.1
[M]-	457.17422858	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.180956

198.5

[M+Na]+

480.162898

202.3

[M-H]-

456.166404

197.4

[M+NH4]+

475.207503

217.2

[M+K]+

496.136838

199.9

[M+H-H2O]+

440.170940

194.9

[M+HCOO]-

502.171881

200.4

[M+CH3COO]-

516.187531

204.5

[M+Na-2H]-

478.148346

202.4

[M]+

457.17313142

204.1

[M]-

457.17422858

204.1

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]propanoylamino]-2,4,5-trihydroxybenzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe