CID 171121368

Withasomniferol d

Structural Information

Molecular Formula
C28H38O7
SMILES
CC1=C(C[C@@H](OC1=O)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)CO
InChI
InChI=1S/C28H38O7/c1-14-15(13-29)12-20(34-24(14)31)27(4,32)18-8-7-16-21-17(9-11-25(16,18)2)26(3)19(30)6-5-10-28(26,33)23-22(21)35-23/h5-6,16-18,20-23,29,32-33H,7-13H2,1-4H3/t16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1
InChIKey
HEUIRMHYIFJVNS-SFQAJKIESA-N
Compound name
(1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.26175 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.26903 211.1
[M+Na]+ 509.25097 217.7
[M-H]- 485.25447 216.5
[M+NH4]+ 504.29557 220.7
[M+K]+ 525.22491 216.1
[M+H-H2O]+ 469.25901 207.2
[M+HCOO]- 531.25995 208.1
[M+CH3COO]- 545.27560 216.8
[M+Na-2H]- 507.23642 212.5
[M]+ 486.26120 212.8
[M]- 486.26230 212.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.