CID 56926114

Withalongolide c

Structural Information

Molecular Formula
C28H38O7
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[C@@H]6O)C)O5)O)C)CO
InChI
InChI=1S/C28H38O7/c1-13-9-20(34-25(33)16(13)12-29)14(2)17-5-6-18-15-10-23-28(35-23)22(32)8-7-21(31)27(28,4)24(15)19(30)11-26(17,18)3/h7-8,14-15,17-20,22-24,29-30,32H,5-6,9-12H2,1-4H3/t14-,15-,17+,18-,19-,20+,22-,23+,24+,26+,27+,28+/m0/s1
InChIKey
UPRPPTFVJBNIPP-VAPFTTHESA-N
Compound name
(1S,2R,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]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

486.26175 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.26903 209.2
[M+Na]+ 509.25097 215.8
[M-H]- 485.25447 215.6
[M+NH4]+ 504.29557 218.6
[M+K]+ 525.22491 214.1
[M+H-H2O]+ 469.25901 205.0
[M+HCOO]- 531.25995 207.2
[M+CH3COO]- 545.27560 215.1
[M+Na-2H]- 507.23642 207.2
[M]+ 486.26120 211.1
[M]- 486.26230 211.1
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