CID 171119601

Cimimanol c

Structural Information

Molecular Formula
C42H66O14
SMILES
C[C@@H]1C=C(O[C@@H]2[C@H]1[C@]3([C@@H](C[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3(C2)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)OC(=O)C)C)[C@@H](C(C)(C)O)O
InChI
InChI=1S/C42H66O14/c1-19-13-23(34(49)38(5,6)50)54-24-14-39(7)26-10-9-25-37(3,4)27(11-12-41(25)18-42(26,41)15-28(53-20(2)43)40(39,8)29(19)24)55-36-32(48)33(22(45)17-52-36)56-35-31(47)30(46)21(44)16-51-35/h13,19,21-22,24-36,44-50H,9-12,14-18H2,1-8H3/t19-,21-,22-,24+,25+,26+,27+,28-,29+,30+,31-,32-,33+,34+,35+,36+,39+,40-,41-,42+/m1/s1
InChIKey
SJLKMTYAZIBWMQ-HPGVDHEOSA-N
Compound name
[(1R,3R,4R,5R,6S,10S,12S,13S,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-18-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-7-en-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

794.44525 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.45253 271.0
[M+Na]+ 817.43447 275.1
[M-H]- 793.43797 268.5
[M+NH4]+ 812.47907 272.1
[M+K]+ 833.40841 268.6
[M+H-H2O]+ 777.44251 260.6
[M+HCOO]- 839.44345 273.4
[M+CH3COO]- 853.45910 276.5
[M+Na-2H]- 815.41992 292.0
[M]+ 794.44470 275.9
[M]- 794.44580 275.9
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.