CID 74400670

Heptamaloxyloglucan

Structural Information

Molecular Formula
C40H70O33
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(COC3OCC4C(C(C(C(O4)OC(C(CO)O)C(C(CO)O)O)O)O)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C40H70O33/c1-9-17(48)23(54)28(59)36(66-9)72-34-25(56)21(52)14(4-43)67-40(34)73-33-20(51)13(47)6-63-39(33)65-8-16-32(26(57)30(61)38(69-16)70-31(11(45)3-42)19(50)10(44)2-41)71-37-29(60)24(55)22(53)15(68-37)7-64-35-27(58)18(49)12(46)5-62-35/h9-61H,2-8H2,1H3
InChIKey
RAUODYOTTYNEJP-UHFFFAOYSA-N
Compound name
4-[6-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1078.3799 Da
Monoisotopic Mass

-13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1079.3872 304.9
[M+Na]+ 1101.3691 302.6
[M-H]- 1077.3726 304.9
[M+NH4]+ 1096.4137 305.3
[M+K]+ 1117.3431 305.3
[M+H-H2O]+ 1061.3772 308.4
[M+HCOO]- 1123.3781 305.4
[M+CH3COO]- 1137.3938 307.5
[M+Na-2H]- 1099.3546 337.0
[M]+ 1078.3794 300.5
[M]- 1078.3804 300.5
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.