CID 139025974

Chitosan, 2-hydroxypropyl ether

Structural Information

Molecular Formula
C51H101N3O24
SMILES
CC(CNC1[C@@H](OC([C@H](C1OCC(C)O)O[C@H]2C(C([C@@H](C(O2)COCC(C)O)O[C@H]3C(C([C@@H](C(O3)COCC(C)O)OCC(C)O)OCC(C)O)NCC(C)O)OCC(C)O)NCC(C)O)COCC(C)O)OCC(C)O)O
InChI
InChI=1S/C51H101N3O24/c1-26(55)12-52-40-47(71-20-34(9)63)44(38(24-67-16-30(5)59)74-49(40)73-22-36(11)65)77-51-42(54-14-28(3)57)48(72-21-35(10)64)45(39(76-51)25-68-17-31(6)60)78-50-41(53-13-27(2)56)46(70-19-33(8)62)43(69-18-32(7)61)37(75-50)23-66-15-29(4)58/h26-65H,12-25H2,1-11H3/t26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43-,44-,45-,46?,47?,48?,49-,50+,51+/m1/s1
InChIKey
DLGSBBASGAIJDP-SEICLPINSA-N
Compound name
1-[[(2R,5S)-5-[(2S,5S)-5-[(2S,5S)-4,5-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-4-(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-2,4-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)oxan-3-yl]amino]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1139.6775 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1140.6848 341.4
[M+Na]+ 1162.6667 334.6
[M-H]- 1138.6702 343.8
[M+NH4]+ 1157.7113 340.5
[M+K]+ 1178.6407 333.2
[M+H-H2O]+ 1122.6748 329.3
[M+HCOO]- 1184.6757 339.9
[M+CH3COO]- 1198.6914 341.2
[M+Na-2H]- 1160.6522 378.0
[M]+ 1139.6770 348.3
[M]- 1139.6780 348.3
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.