CID 56926116

Withalongolide e

Structural Information

Molecular Formula
C29H42O8
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)OC)C)O5)O)C)CO
InChI
InChI=1S/C29H42O8/c1-13-8-20(36-26(34)16(13)12-30)14(2)17-6-7-18-15-9-23-29(37-23)25(33)21(35-5)10-22(32)28(29,4)24(15)19(31)11-27(17,18)3/h14-15,17-21,23-25,30-31,33H,6-12H2,1-5H3/t14-,15-,17+,18-,19-,20+,21-,23+,24+,25-,27+,28+,29-/m0/s1
InChIKey
JQCUJCHQCVDHTF-OAWRJLTLSA-N
Compound name
(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

518.28796 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.29524 216.0
[M+Na]+ 541.27718 221.6
[M-H]- 517.28068 221.8
[M+NH4]+ 536.32178 224.2
[M+K]+ 557.25112 220.6
[M+H-H2O]+ 501.28522 212.3
[M+HCOO]- 563.28616 212.0
[M+CH3COO]- 577.30181 247.4
[M+Na-2H]- 539.26263 212.9
[M]+ 518.28741 218.7
[M]- 518.28851 218.7
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