3-[3-[(1r,6s,7r,8s,10s,11s)-6,10-dimethyl-5-oxo-3,9-dioxapentacyclo[8.2.1.18,11.01,7.02,4]tetradecan-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]3[C@](C(=O)C5C4O5)(C)CCC(=O)NC6=C(C=CC(=C6O)C(=O)O)O)O2

InChI

InChI=1S/C24H27NO8/c1-22(6-5-14(27)25-15-12(26)4-3-11(16(15)28)21(30)31)18-13-7-10-8-24(18,9-23(10,2)33-13)20-17(32-20)19(22)29/h3-4,10,13,17-18,20,26,28H,5-9H2,1-2H3,(H,25,27)(H,30,31)/t10-,13+,17?,18+,20?,22+,23+,24-/m1/s1

InChIKey

NSSIRZNUGZAIOC-LDVDRPNJSA-N

Compound name

3-[3-[(1R,6S,7R,8S,10S,11S)-6,10-dimethyl-5-oxo-3,9-dioxapentacyclo[8.2.1.18,11.01,7.02,4]tetradecan-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	186.4
[M+Na]+	480.162898	192.0
[M-H]-	456.166404	187.7
[M+NH4]+	475.207503	200.2
[M+K]+	496.136838	189.8
[M+H-H2O]+	440.170940	183.8
[M+HCOO]-	502.171881	184.6
[M+CH3COO]-	516.187531	192.9
[M+Na-2H]-	478.148346	191.6
[M]+	457.17313142	196.7
[M]-	457.17422858	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.180956

186.4

[M+Na]+

480.162898

192.0

[M-H]-

456.166404

187.7

[M+NH4]+

475.207503

200.2

[M+K]+

496.136838

189.8

[M+H-H2O]+

440.170940

183.8

[M+HCOO]-

502.171881

184.6

[M+CH3COO]-

516.187531

192.9

[M+Na-2H]-

478.148346

191.6

[M]+

457.17313142

196.7

[M]-

457.17422858

196.7

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

3-[3-[(1r,6s,7r,8s,10s,11s)-6,10-dimethyl-5-oxo-3,9-dioxapentacyclo[8.2.1.18,11.01,7.02,4]tetradecan-6-yl]propanoylamino]-2,4-dihydroxybenzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe