CID 53477884

Lacto-n-fucopentaose v

Structural Information

Molecular Formula
C32H55NO25
SMILES
C[C@H]1C(C([C@@H]([C@@H](O1)OC([C@H](C=O)O)[C@@H](C(CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OC3[C@@H](C([C@@H]([C@H](O3)CO)O)OC4[C@@H](C(C([C@H](O4)CO)O)O)O)NC(=O)C)O)O)O)O
InChI
InChI=1S/C32H55NO25/c1-8-16(42)20(46)22(48)30(51-8)55-25(10(40)3-34)26(11(41)4-35)56-32-24(50)28(19(45)14(7-38)54-32)58-29-15(33-9(2)39)27(18(44)13(6-37)52-29)57-31-23(49)21(47)17(43)12(5-36)53-31/h3,8,10-32,35-38,40-50H,4-7H2,1-2H3,(H,33,39)/t8-,10-,11?,12+,13+,14+,15+,16?,17?,18+,19-,20?,21?,22-,23+,24+,25?,26+,27?,28-,29?,30-,31?,32-/m0/s1
InChIKey
TVVLIFCVJJSLBL-SEHWTJTBSA-N
Compound name
N-[(3R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,5R)-1,2,5-trihydroxy-6-oxo-4-[(2S,3S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2206
Patents

853.30634 Da
Monoisotopic Mass

-9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.31362 267.7
[M+Na]+ 876.29556 268.4
[M+NH4]+ 871.34016 269.2
[M+K]+ 892.26950 273.2
[M-H]- 852.29906 262.7
[M+Na-2H]- 874.28101 292.9
[M]+ 853.30579 267.6
[M]- 853.30689 267.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe