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
2
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 287.7
[M+Na]+ 1053.3480 303.4
[M-H]- 1029.3515 290.8
[M+NH4]+ 1048.3926 293.2
[M+K]+ 1069.3220 289.9
[M+H-H2O]+ 1013.3561 290.9
[M+HCOO]- 1075.3570 294.0
[M+CH3COO]- 1089.3727 294.9
[M+Na-2H]- 1051.3335 297.1
[M]+ 1030.3583 296.3
[M]- 1030.3593 296.3
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.