CID 56926118

Withalongolide g

Structural Information

Molecular Formula
C28H40O11S
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)OS(=O)(=O)O)CO)O5)C)CO
InChI
InChI=1S/C28H40O11S/c1-13-8-20(37-25(33)16(13)11-29)14(2)17-4-5-18-15-9-23-28(38-23)24(32)21(39-40(34,35)36)10-22(31)27(28,12-30)19(15)6-7-26(17,18)3/h14-15,17-21,23-24,29-30,32H,4-12H2,1-3H3,(H,34,35,36)/t14-,15-,17+,18-,19-,20+,21-,23+,24-,26+,27-,28-/m0/s1
InChIKey
COBSTJNYJHEYIM-WQWZRYHASA-N
Compound name
[(1S,2S,5S,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-2-(hydroxymethyl)-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

584.2291 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.23638 215.7
[M+Na]+ 607.21832 218.5
[M-H]- 583.22182 218.3
[M+NH4]+ 602.26292 220.1
[M+K]+ 623.19226 220.0
[M+H-H2O]+ 567.22636 215.3
[M+HCOO]- 629.22730 205.9
[M+CH3COO]- 643.24295 251.7
[M+Na-2H]- 605.20377 219.4
[M]+ 584.22855 222.4
[M]- 584.22965 222.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe