CID 24847850

Starch acetate adipate

Structural Information

Molecular Formula
C42H70O29
SMILES
CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)OC(=O)CCCCC(=O)OC5C(OC(C(C5O)O)OC)CO)O)O)O)OC(=O)C
InChI
InChI=1S/C42H70O29/c1-15-32(63-16(2)47)30(56)36(19(12-45)62-15)70-41-29(55)26(52)37(21(67-41)14-61-40-28(54)24(50)33(58-3)17(10-43)65-40)71-42-38(31(57)34(59-4)18(11-44)66-42)69-23(49)9-7-6-8-22(48)68-35-20(13-46)64-39(60-5)27(53)25(35)51/h15,17-21,24-46,50-57H,6-14H2,1-5H3
InChIKey
IWWHXNDUEBMKRA-UHFFFAOYSA-N
Compound name
6-O-[2-[6-[5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] 1-O-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] hexanedioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

0
Patents

1038.4003 Da
Monoisotopic Mass

-8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1039.4076 306.7
[M+Na]+ 1061.3895 303.4
[M-H]- 1037.3930 304.8
[M+NH4]+ 1056.4341 306.1
[M+K]+ 1077.3635 301.8
[M+H-H2O]+ 1021.3976 307.0
[M+HCOO]- 1083.3985 306.5
[M+CH3COO]- 1097.4142 308.8
[M+Na-2H]- 1059.3750 336.4
[M]+ 1038.3998 303.6
[M]- 1038.4008 303.6
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.