CID 50900329

Chebi:70538

Structural Information

Molecular Formula
C30H46O8
SMILES
CCCCCCCCCC(=O)O[C@@]12C[C@H]([C@@]3([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]3[C@@H]1C2(C)C)O5)CO)O)O)C)O)C
InChI
InChI=1S/C30H46O8/c1-6-7-8-9-10-11-12-13-20(32)37-28-15-18(3)29(35)19-14-17(2)23(33)30(19,36)25(34)27(16-31)24(38-27)21(29)22(28)26(28,4)5/h14,18-19,21-22,24-25,31,34-36H,6-13,15-16H2,1-5H3/t18-,19+,21-,22-,24+,25-,27+,28+,29+,30-/m1/s1
InChIKey
MNXGCOMZNRZZJF-XPAZGZTJSA-N
Compound name
[(1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.3193 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.32658 210.9
[M+Na]+ 557.30852 215.3
[M-H]- 533.31202 212.8
[M+NH4]+ 552.35312 216.5
[M+K]+ 573.28246 216.2
[M+H-H2O]+ 517.31656 212.5
[M+HCOO]- 579.31750 207.9
[M+CH3COO]- 593.33315 245.5
[M+Na-2H]- 555.29397 210.9
[M]+ 534.31875 220.9
[M]- 534.31985 220.9
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.