3-[3-[(1s,7s,8s,10s,11s)-6,10-dimethyl-4-oxo-5,9-dioxatetracyclo[8.2.1.18,11.01,7]tetradec-2-en-6-yl]propanoylamino]-2,4-dihydroxybenzoic acid (C24H27NO8)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3C(OC(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O)O2

InChI

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

InChIKey

RZVGCRVBICIMJY-JCQPBCMUSA-N

Compound name

3-[3-[(1S,7S,8S,10S,11S)-6,10-dimethyl-4-oxo-5,9-dioxatetracyclo[8.2.1.18,11.01,7]tetradec-2-en-6-yl]propanoylamino]-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	204.6
[M+Na]+	480.162898	209.0
[M-H]-	456.166404	207.6
[M+NH4]+	475.207503	221.9
[M+K]+	496.136838	208.0
[M+H-H2O]+	440.170940	201.6
[M+HCOO]-	502.171881	207.9
[M+CH3COO]-	516.187531	211.0
[M+Na-2H]-	478.148346	208.6
[M]+	457.17313142	208.8
[M]-	457.17422858	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.180956

204.6

[M+Na]+

480.162898

209.0

[M-H]-

456.166404

207.6

[M+NH4]+

475.207503

221.9

[M+K]+

496.136838

208.0

[M+H-H2O]+

440.170940

201.6

[M+HCOO]-

502.171881

207.9

[M+CH3COO]-

516.187531

211.0

[M+Na-2H]-

478.148346

208.6

[M]+

457.17313142

208.8

[M]-

457.17422858

208.8

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

3-[3-[(1s,7s,8s,10s,11s)-6,10-dimethyl-4-oxo-5,9-dioxatetracyclo[8.2.1.18,11.01,7]tetradec-2-en-6-yl]propanoylamino]-2,4-dihydroxybenzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe