CID 17967112

126-13-6

Structural Information

Molecular Formula
C40H62O19
SMILES
CC(C)C(=O)OCC1(C(C(C(O1)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C
InChI
InChI=1S/C40H62O19/c1-18(2)33(43)51-17-40(32(57-38(48)23(11)12)29(54-35(45)20(5)6)27(58-40)16-50-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3
InChIKey
ZNEBZIJCDDCNRC-UHFFFAOYSA-N
Compound name
[5-(acetyloxymethyl)-2-[6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

219
Patents

846.38855 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.39583 280.6
[M+Na]+ 869.37777 283.5
[M+NH4]+ 864.42237 312.4
[M+K]+ 885.35171 282.7
[M-H]- 845.38127 277.5
[M+Na-2H]- 867.36322 303.2
[M]+ 846.38800 281.8
[M]- 846.38910 281.8
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.