CID 131752912

Sugetriol triacetate

Structural Information

Molecular Formula
C21H30O6
SMILES
CC1C(CC2C(C3=C(C(CC13C2(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C21H30O6/c1-10-17(26-13(4)23)9-21-11(2)16(25-12(3)22)8-15(20(21,6)7)19(18(10)21)27-14(5)24/h11,15-17,19H,8-9H2,1-7H3
InChIKey
LCYMMMXHRHJXJB-UHFFFAOYSA-N
Compound name
(3,6-diacetyloxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.20422 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.21150 186.4
[M+Na]+ 401.19344 193.8
[M-H]- 377.19694 190.8
[M+NH4]+ 396.23804 208.9
[M+K]+ 417.16738 192.2
[M+H-H2O]+ 361.20148 184.5
[M+HCOO]- 423.20242 200.5
[M+CH3COO]- 437.21807 222.1
[M+Na-2H]- 399.17889 183.2
[M]+ 378.20367 193.3
[M]- 378.20477 193.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.