CID 156963451

Hydroxypropyl cyclodextrin

Structural Information

Molecular Formula
C39H66O31
SMILES
CCC(O)OC1C(C2OC(C1OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(O2)C(O7)CO)O)O)O)O)O)O)O)O)O)O)CO)O
InChI
InChI=1S/C39H66O31/c1-2-15(46)64-33-26(57)39-63-14(8-45)32(33)70-38-25(56)20(51)30(12(6-43)62-38)68-36-23(54)18(49)28(10(4-41)60-36)66-34-21(52)16(47)27(9(3-40)58-34)65-35-22(53)17(48)29(11(5-42)59-35)67-37-24(55)19(50)31(69-39)13(7-44)61-37/h9-57H,2-8H2,1H3
InChIKey
DDVSVNZYAKHPJM-UHFFFAOYSA-N
Compound name
5,10,15,20,25,30-hexakis(hydroxymethyl)-41-(1-hydroxypropoxy)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1030.3588 Da
Monoisotopic Mass

-12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.3661 272.7
[M+Na]+ 1053.3480 289.1
[M+NH4]+ 1048.3926 279.8
[M+K]+ 1069.3220 291.1
[M-H]- 1029.3515 278.9
[M+Na-2H]- 1051.3335 284.7
[M]+ 1030.3583 279.0
[M]- 1030.3593 279.0
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.