CID 155903777

Chitopentaose pentahydrochloride

Structural Information

Molecular Formula
C30H57N5O21
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)N)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)N)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)N)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)N)O)CO)CO)CO)N)O)O)O
InChI
InChI=1S/C30H57N5O21/c31-7(1-36)17(43)23(8(42)2-37)53-28-14(33)20(46)25(10(4-39)50-28)55-30-16(35)22(48)26(12(6-41)52-30)56-29-15(34)21(47)24(11(5-40)51-29)54-27-13(32)19(45)18(44)9(3-38)49-27/h1,7-30,37-48H,2-6,31-35H2/t7-,8+,9+,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29-,30-/m0/s1
InChIKey
QWJDZWJRVXIXQW-NXGGGWQFSA-N
Compound name
(2R,3R,4S,5R)-2-amino-4-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

823.3546 Da
Monoisotopic Mass

-12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.36188 274.9
[M+Na]+ 846.34382 270.0
[M-H]- 822.34732 270.8
[M+NH4]+ 841.38842 274.1
[M+K]+ 862.31776 278.5
[M+H-H2O]+ 806.35186 269.6
[M+HCOO]- 868.35280 274.7
[M+CH3COO]- 882.36845 277.6
[M+Na-2H]- 844.32927 312.0
[M]+ 823.35405 277.7
[M]- 823.35515 277.7
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.