CID 71316128

198976-06-6

Structural Information

Molecular Formula
C21H32O11
SMILES
C[C@@H]1CC[C@H]2[C@H](C(O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C
InChI
InChI=1S/C21H32O11/c1-8-4-5-11-9(2)17(28-18-14(24)12(22)13(23)15(27-18)16(25)26)29-19-21(11)10(8)6-7-20(3,30-19)31-32-21/h8-15,17-19,22-24H,4-7H2,1-3H3,(H,25,26)/t8-,9-,10+,11+,12+,13+,14-,15+,17?,18+,19-,20-,21-/m1/s1
InChIKey
ZPXMEOGHWWIMAF-PYDHBSTJSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

460.19446 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.20174 195.7
[M+Na]+ 483.18368 200.3
[M-H]- 459.18718 199.4
[M+NH4]+ 478.22828 204.0
[M+K]+ 499.15762 203.1
[M+H-H2O]+ 443.19172 192.7
[M+HCOO]- 505.19266 190.0
[M+CH3COO]- 519.20831 200.3
[M+Na-2H]- 481.16913 200.6
[M]+ 460.19391 196.2
[M]- 460.19501 196.2
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