CID 5219625

Difucosyllacto-n-hexaose i

Structural Information

Molecular Formula
C52H88N2O39
SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)O)NC(=O)C)OC4C(C(OC(C4O)OC5C(OC(C(C5OC6C(C(C(C(O6)C)O)O)O)NC(=O)C)OC7C(C(OC(C7O)OC(C(CO)O)C(C(C=O)O)O)CO)O)CO)CO)O)CO)O)O)O
InChI
InChI=1S/C52H88N2O39/c1-12-25(66)31(72)34(75)48(80-12)88-40-21(10-60)85-47(24(54-15(4)63)43(40)91-50-36(77)33(74)28(69)18(7-57)82-50)93-45-30(71)20(9-59)84-52(38(45)79)89-41-22(11-61)86-46(23(53-14(3)62)42(41)90-49-35(76)32(73)26(67)13(2)81-49)92-44-29(70)19(8-58)83-51(37(44)78)87-39(17(65)6-56)27(68)16(64)5-55/h5,12-13,16-52,56-61,64-79H,6-11H2,1-4H3,(H,53,62)(H,54,63)
InChIKey
BCUMESVDMXHZRL-UHFFFAOYSA-N
Compound name
N-[2-[2-[5-acetamido-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxyoxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

909
Patents

1364.4965 Da
Monoisotopic Mass

-14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1365.5038 355.6
[M+Na]+ 1387.4857 354.1
[M-H]- 1363.4892 361.8
[M+NH4]+ 1382.5303 357.1
[M+K]+ 1403.4597 355.0
[M+H-H2O]+ 1347.4938 359.6
[M+HCOO]- 1409.4947 355.9
[M+CH3COO]- 1423.5104 356.4
[M+Na-2H]- 1385.4712 392.2
[M]+ 1364.4960 349.3
[M]- 1364.4970 349.3
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