CID 171119602

Cimimanol d

Structural Information

Molecular Formula
C40H64O13
SMILES
C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(C[C@@H]([C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4(C3)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)C)O2)C(C)(C)O
InChI
InChI=1S/C40H64O13/c1-18-12-21-31(35(4,5)47)53-40(52-21)16-37(7)23-9-8-22-34(2,3)25(10-11-38(22)17-39(23,38)24(43)13-36(37,6)30(18)40)50-33-28(46)29(20(42)15-49-33)51-32-27(45)26(44)19(41)14-48-32/h18-33,41-47H,8-17H2,1-7H3/t18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33+,36-,37+,38-,39+,40-/m1/s1
InChIKey
YJHCWVSFXNOWOT-SLMLVCSASA-N
Compound name
(2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(1R,3S,4S,7R,9S,12R,14R,15S,17R,18R,19R,21R,22S)-15-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxan-4-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

752.4347 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.44198 273.0
[M+Na]+ 775.42392 276.2
[M-H]- 751.42742 269.5
[M+NH4]+ 770.46852 273.7
[M+K]+ 791.39786 275.4
[M+H-H2O]+ 735.43196 265.6
[M+HCOO]- 797.43290 275.0
[M+CH3COO]- 811.44855 277.9
[M+Na-2H]- 773.40937 288.7
[M]+ 752.43415 273.1
[M]- 752.43525 273.1
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.