CID 102209953

[(1r,2r,3s,6s,7r,10s,15s,16s,18s,20s,22r)-22-acetyloxy-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-en-10-yl] acetate

Structural Information

Molecular Formula
C31H46O7
SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)C[C@H]5[C@@H]4[C@@]6([C@@H](C[C@](O5)(O6)C(C)(C)O)OC(=O)C)C)C)C
InChI
InChI=1S/C31H46O7/c1-17(32)35-20-10-12-28(5)19(14-20)8-9-21-22(28)11-13-29(6)23(21)15-24-26(29)30(7)25(36-18(2)33)16-31(37-24,38-30)27(3,4)34/h8,20-26,34H,9-16H2,1-7H3/t20-,21+,22-,23-,24-,25+,26-,28-,29-,30-,31-/m0/s1
InChIKey
LNXLZWZCLFUMSD-CDVGMKTNSA-N
Compound name
[(1R,2R,3S,6S,7R,10S,15S,16S,18S,20S,22R)-22-acetyloxy-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-en-10-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.32434 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.33162 225.6
[M+Na]+ 553.31356 228.7
[M-H]- 529.31706 227.9
[M+NH4]+ 548.35816 243.7
[M+K]+ 569.28750 226.5
[M+H-H2O]+ 513.32160 221.0
[M+HCOO]- 575.32254 221.0
[M+CH3COO]- 589.33819 248.4
[M+Na-2H]- 551.29901 224.9
[M]+ 530.32379 225.7
[M]- 530.32489 225.7
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.