CID 71473350

(2r,3s,4r,6r)-6-[[(1r,2r,7s,10r,11s,14r,15s,16s,19s)-10,14-dimethyl-18,21,22-trioxahexacyclo[14.5.1.01,14.02,11.05,10.015,19]docos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-ol

Structural Information

Molecular Formula
C28H42O7
SMILES
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@@H]6[C@H]7CO[C@@H]6CO[C@]5([C@@H]4CC=C3C2)O7)C)C)OC)O
InChI
InChI=1S/C28H42O7/c1-15-25(29)20(30-4)12-23(33-15)34-17-7-9-26(2)16(11-17)5-6-19-18(26)8-10-27(3)24-21-14-32-28(19,27)35-22(24)13-31-21/h5,15,17-25,29H,6-14H2,1-4H3/t15-,17+,18+,19-,20-,21-,22-,23+,24+,25+,26+,27-,28-/m1/s1
InChIKey
GIBDEJWEHLGSCL-XDPVSEIFSA-N
Compound name
(2R,3S,4R,6R)-6-[[(1R,2R,7S,10R,11S,14R,15S,16S,19S)-10,14-dimethyl-18,21,22-trioxahexacyclo[14.5.1.01,14.02,11.05,10.015,19]docos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

490.29306 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.30034 209.6
[M+Na]+ 513.28228 212.0
[M-H]- 489.28578 217.5
[M+NH4]+ 508.32688 224.0
[M+K]+ 529.25622 211.8
[M+H-H2O]+ 473.29032 202.2
[M+HCOO]- 535.29126 206.0
[M+CH3COO]- 549.30691 215.1
[M+Na-2H]- 511.26773 206.7
[M]+ 490.29251 207.3
[M]- 490.29361 207.3
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

patents stripe