CID 51041310

Combretanone c

Structural Information

Molecular Formula
C30H48O3
SMILES
C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C
InChI
InChI=1S/C30H48O3/c1-19(9-8-12-25(2,3)33)20-10-13-28(7)24-21(31)17-22-26(4,5)23(32)11-14-29(22)18-30(24,29)16-15-27(20,28)6/h8,12,19-22,24,31,33H,9-11,13-18H2,1-7H3/b12-8+/t19-,20-,21+,22+,24+,27-,28+,29-,30+/m1/s1
InChIKey
RROWKYAPFZNHKO-FVOKRUCCSA-N
Compound name
(1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.36035 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.36763 211.6
[M+Na]+ 479.34957 216.7
[M-H]- 455.35307 214.5
[M+NH4]+ 474.39417 228.6
[M+K]+ 495.32351 212.6
[M+H-H2O]+ 439.35761 208.8
[M+HCOO]- 501.35855 210.5
[M+CH3COO]- 515.37420 235.2
[M+Na-2H]- 477.33502 210.8
[M]+ 456.35980 211.2
[M]- 456.36090 211.2
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

No patent data available for this compound.