CID 171119598

Cimifoetidanoside g

Structural Information

Molecular Formula
C37H58O10
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)O)OC(=O)C)C)[C@@H](C(C)(C)O)O
InChI
InChI=1S/C37H58O10/c1-18-13-21(30(42)33(5,6)43)46-22-14-34(7)24-10-9-23-32(3,4)25(47-31-29(41)28(40)20(39)16-44-31)11-12-36(23)17-37(24,36)15-26(45-19(2)38)35(34,8)27(18)22/h13,18,20,22-31,39-43H,9-12,14-17H2,1-8H3/t18-,20-,22+,23+,24+,25+,26-,27+,28+,29-,30+,31+,34+,35-,36-,37+/m1/s1
InChIKey
KTGOQQJJZLHPBH-OJRHPUNYSA-N
Compound name
[(1R,3R,4R,5R,6S,10S,12S,13S,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-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

662.403 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.41028 247.4
[M+Na]+ 685.39222 253.1
[M-H]- 661.39572 245.4
[M+NH4]+ 680.43682 249.1
[M+K]+ 701.36616 244.9
[M+H-H2O]+ 645.40026 239.3
[M+HCOO]- 707.40120 250.9
[M+CH3COO]- 721.41685 269.3
[M+Na-2H]- 683.37767 267.1
[M]+ 662.40245 253.5
[M]- 662.40355 253.5
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.