CID 60208841

Compound np-019075

Structural Information

Molecular Formula
C21H36O10
SMILES
CC1(C2CCC(C1C2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)C
InChI
InChI=1S/C21H36O10/c1-20(2)11-4-3-10(12(20)5-11)6-28-18-16(25)15(24)14(23)13(31-18)7-29-19-17(26)21(27,8-22)9-30-19/h10-19,22-27H,3-9H2,1-2H3/t10?,11?,12?,13-,14-,15+,16-,17+,18-,19-,21-/m1/s1
InChIKey
RSKTWDAINBIMPD-MCVCZSGFSA-N
Compound name
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

448.23083 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.238106 207.0
[M+Na]+ 471.220048 206.0
[M-H]- 447.223554 204.0
[M+NH4]+ 466.264653 212.6
[M+K]+ 487.193988 209.9
[M+H-H2O]+ 431.228090 199.3
[M+HCOO]- 493.229031 202.6
[M+CH3COO]- 507.244681 227.6
[M+Na-2H]- 469.205496 207.8
[M]+ 448.23028142 218.4
[M]- 448.23137858 218.4
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.