CID 44145940

201167-72-8

Structural Information

Molecular Formula
C39H56O27
SMILES
CC(C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OCC(COC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)O)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)O)O
InChI
InChI=1S/C39H56O27/c1-15(40)28(43)57-20(6)33(48)62-23(9)36(51)60-18(4)31(46)55-13-27(66-39(54)26(12)65-38(53)25(11)64-35(50)22(8)59-30(45)17(3)42)14-56-32(47)19(5)61-37(52)24(10)63-34(49)21(7)58-29(44)16(2)41/h15-27,40-42H,13-14H2,1-12H3
InChIKey
JJAMKAGLGLRFGE-UHFFFAOYSA-N
Compound name
[1-[1-[1-[2,3-bis[2-[2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

956.3009 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.30818 247.8
[M+Na]+ 979.29012 238.8
[M-H]- 955.29362 259.7
[M+NH4]+ 974.33472 248.7
[M+K]+ 995.26406 227.4
[M+H-H2O]+ 939.29816 228.9
[M+HCOO]- 1001.2991 250.1
[M+CH3COO]- 1015.3148 303.6
[M+Na-2H]- 977.27557 280.9
[M]+ 956.30035 270.1
[M]- 956.30145 270.1
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.