CID 56926115

Withalongolide d

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(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)OC)CO)O5)C)CO
InChI
InChI=1S/C29H42O8/c1-14-9-21(36-26(34)17(14)12-30)15(2)18-5-6-19-16-10-24-29(37-24)25(33)22(35-4)11-23(32)28(29,13-31)20(16)7-8-27(18,19)3/h15-16,18-22,24-25,30-31,33H,5-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,22-,24+,25-,27+,28-,29-/m0/s1
InChIKey
XGLFAAWROSMYJO-QAYSIJLNSA-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]-5-methoxy-16-methyl-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

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.29524 216.2
[M+Na]+ 541.27718 221.1
[M-H]- 517.28068 221.7
[M+NH4]+ 536.32178 224.1
[M+K]+ 557.25112 220.1
[M+H-H2O]+ 501.28522 212.1
[M+HCOO]- 563.28616 212.3
[M+CH3COO]- 577.30181 245.9
[M+Na-2H]- 539.26263 213.5
[M]+ 518.28741 218.5
[M]- 518.28851 218.5
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