CID 171119604

Cimimanol f

Structural Information

Molecular Formula
C43H62O16
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)OC(=O)CC(=O)O)O)C)C
InChI
InChI=1S/C43H62O16/c1-19(12-20(44)35-39(4,5)59-35)30-21(45)14-40(6)25-9-8-24-38(2,3)27(10-11-42(24)18-43(25,42)26(48)15-41(30,40)7)56-37-34(57-29(51)13-28(49)50)33(23(47)17-55-37)58-36-32(53)31(52)22(46)16-54-36/h9,19,22-24,26-27,30-37,46-48,52-53H,8,10-18H2,1-7H3,(H,49,50)/t19-,22-,23-,24+,26+,27+,30+,31+,32-,33+,34-,35+,36+,37+,40+,41-,42-,43+/m1/s1
InChIKey
AMJGGDSVVAVKNH-ZLAIYQAUSA-N
Compound name
3-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]oxy]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

834.4038 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.41108 263.1
[M+Na]+ 857.39302 268.4
[M-H]- 833.39652 263.6
[M+NH4]+ 852.43762 265.0
[M+K]+ 873.36696 258.8
[M+H-H2O]+ 817.40106 250.9
[M+HCOO]- 879.40200 266.4
[M+CH3COO]- 893.41765 269.3
[M+Na-2H]- 855.37847 284.5
[M]+ 834.40325 269.7
[M]- 834.40435 269.7
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.