CID 171119599

Cimimanol a

Structural Information

Molecular Formula
C38H58O12
SMILES
C[C@H](C[C@H]([C@H]1C(OC(=O)O1)(C)C)OC(=O)C)[C@H]2C(=O)[C@@H]([C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O
InChI
InChI=1S/C38H58O12/c1-18(15-21(47-19(2)39)30-34(5,6)50-32(45)49-30)25-27(42)29(44)36(8)23-10-9-22-33(3,4)24(48-31-28(43)26(41)20(40)16-46-31)11-12-37(22)17-38(23,37)14-13-35(25,36)7/h18,20-26,28-31,40-41,43-44H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,24+,25+,26+,28-,29+,30+,31+,35-,36-,37-,38+/m1/s1
InChIKey
ITLKEDQXSCESFN-MEBQLPQSSA-N
Compound name
[(1R,3R)-1-[(4S)-5,5-dimethyl-2-oxo-1,3-dioxolan-4-yl]-3-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.3928 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.40008 246.9
[M+Na]+ 729.38202 251.0
[M-H]- 705.38552 247.3
[M+NH4]+ 724.42662 248.7
[M+K]+ 745.35596 245.7
[M+H-H2O]+ 689.39006 236.0
[M+HCOO]- 751.39100 250.5
[M+CH3COO]- 765.40665 254.1
[M+Na-2H]- 727.36747 266.3
[M]+ 706.39225 252.3
[M]- 706.39335 252.3
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.