2,4-dihydroxy-3-[3-[(1s,5s,6r,9s,10s)-10-hydroxy-5,10-dimethyl-4,7-dioxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid (C24H27NO8)

Structural Information

Molecular Formula

SMILES

C[C@@]1(C[C@]23C[C@H]1CC(=O)[C@H]2[C@](C(=O)C=C3)(C)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O)O

InChI

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

InChIKey

UWESFJAMABOWFS-JZQZWWLXSA-N

Compound name

2,4-dihydroxy-3-[3-[(1S,5S,6R,9S,10S)-10-hydroxy-5,10-dimethyl-4,7-dioxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]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	201.9
[M+Na]+	480.162898	207.6
[M-H]-	456.166404	203.8
[M+NH4]+	475.207503	217.3
[M+K]+	496.136838	204.2
[M+H-H2O]+	440.170940	197.9
[M+HCOO]-	502.171881	210.2
[M+CH3COO]-	516.187531	230.7
[M+Na-2H]-	478.148346	202.4
[M]+	457.17313142	201.9
[M]-	457.17422858	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.180956

201.9

[M+Na]+

480.162898

207.6

[M-H]-

456.166404

203.8

[M+NH4]+

475.207503

217.3

[M+K]+

496.136838

204.2

[M+H-H2O]+

440.170940

197.9

[M+HCOO]-

502.171881

210.2

[M+CH3COO]-

516.187531

230.7

[M+Na-2H]-

478.148346

202.4

[M]+

457.17313142

201.9

[M]-

457.17422858

201.9

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,9s,10s)-10-hydroxy-5,10-dimethyl-4,7-dioxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe