PubChemLite - 4099-30-3 (C24H32O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3C([C@@]14[C@H](O4)[C@@H]([C@@H]2C5=COC(=O)C=C5)O)CC[C@]6([C@@]3(CC[C@@H](C6)O)C)O

InChI

InChI=1S/C24H32O6/c1-21-8-5-14(25)11-23(21,28)10-7-16-15(21)6-9-22(2)18(13-3-4-17(26)29-12-13)19(27)20-24(16,22)30-20/h3-4,12,14-16,18-20,25,27-28H,5-11H2,1-2H3/t14-,15?,16?,18-,19+,20+,21+,22+,23-,24+/m0/s1

InChIKey

FRYICJTUIXEEGK-VGKSGQJVSA-N

Compound name

5-[(2S,4R,5R,6R,7R,11R,14S,16S)-5,14,16-trihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one

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]+	417.22716	192.5
[M+Na]+	439.20910	201.1
[M-H]-	415.21260	199.7
[M+NH4]+	434.25370	206.3
[M+K]+	455.18304	200.0
[M+H-H2O]+	399.21714	187.2
[M+HCOO]-	461.21808	194.1
[M+CH3COO]-	475.23373	200.4
[M+Na-2H]-	437.19455	196.0
[M]+	416.21933	193.8
[M]-	416.22043	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.22716

192.5

[M+Na]+

439.20910

201.1

[M-H]-

415.21260

199.7

[M+NH4]+

434.25370

206.3

[M+K]+

455.18304

200.0

[M+H-H2O]+

399.21714

187.2

[M+HCOO]-

461.21808

194.1

[M+CH3COO]-

475.23373

200.4

[M+Na-2H]-

437.19455

196.0

[M]+

416.21933

193.8

[M]-

416.22043

193.8

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

4099-30-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe