CID 171119603

Cimimanol e

Structural Information

Molecular Formula
C40H60O13
SMILES
C[C@H](CC(=O)[C@H]1C(O1)(C)C)[C@H]2C(=O)C[C@@]3([C@@]2(C[C@@H]([C@]45C3=CC[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[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)C)C
InChI
InChI=1S/C40H60O13/c1-18(12-19(41)32-36(4,5)53-32)27-20(42)13-37(6)24-9-8-23-35(2,3)26(10-11-39(23)17-40(24,39)25(45)14-38(27,37)7)51-34-30(48)31(22(44)16-50-34)52-33-29(47)28(46)21(43)15-49-33/h9,18,21-23,25-34,43-48H,8,10-17H2,1-7H3/t18-,21-,22-,23+,25+,26+,27+,28+,29-,30-,31+,32+,33+,34+,37+,38-,39-,40+/m1/s1
InChIKey
CNUIDPGEIQBELJ-XAOUBJRKSA-N
Compound name
(1S,3R,6S,8R,12R,15R,16R,18S)-6-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.4034 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.41068 252.0
[M+Na]+ 771.39262 258.4
[M-H]- 747.39612 251.1
[M+NH4]+ 766.43722 254.0
[M+K]+ 787.36656 249.5
[M+H-H2O]+ 731.40066 240.3
[M+HCOO]- 793.40160 255.6
[M+CH3COO]- 807.41725 258.8
[M+Na-2H]- 769.37807 273.0
[M]+ 748.40285 257.3
[M]- 748.40395 257.3
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.