PubChemLite - Methyl (3s)-3-[(1r,2s,6s,10s,11s,14s)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-hydroxypropanoate (C24H30O9)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC3[C@@](CC(=O)C([C@]3([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)C)O)(C)[C@H](CC(=O)OC)O

InChI

InChI=1S/C24H30O9/c1-21(15(26)9-16(27)30-4)10-13(25)17(28)23(3)14(21)5-7-22(2)18(12-6-8-31-11-12)32-20(29)19-24(22,23)33-19/h6,8,11,14-15,17-19,26,28H,5,7,9-10H2,1-4H3/t14?,15-,17?,18-,19+,21-,22-,23-,24+/m0/s1

InChIKey

HMNKPIJMXBZMJF-IHGWNHGOSA-N

Compound name

methyl (3S)-3-[(1R,2S,6S,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-hydroxypropanoate

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]+	463.19628	197.8
[M+Na]+	485.17822	205.6
[M-H]-	461.18172	206.2
[M+NH4]+	480.22282	208.1
[M+K]+	501.15216	208.7
[M+H-H2O]+	445.18626	195.4
[M+HCOO]-	507.18720	200.4
[M+CH3COO]-	521.20285	232.8
[M+Na-2H]-	483.16367	201.2
[M]+	462.18845	206.1
[M]-	462.18955	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.19628

197.8

[M+Na]+

485.17822

205.6

[M-H]-

461.18172

206.2

[M+NH4]+

480.22282

208.1

[M+K]+

501.15216

208.7

[M+H-H2O]+

445.18626

195.4

[M+HCOO]-

507.18720

200.4

[M+CH3COO]-

521.20285

232.8

[M+Na-2H]-

483.16367

201.2

[M]+

462.18845

206.1

[M]-

462.18955

206.1

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

Methyl (3s)-3-[(1r,2s,6s,10s,11s,14s)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-hydroxypropanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe