CID 24847850

63798-35-6

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

literature stripe

Patent stripe

patents stripe