CID 3081510

Lacto-n-fucoheptaose

Structural Information

Molecular Formula
C46H78N2O35
SMILES
CC1C(C(C(C(O1)OC2(CC(C(OC2CO)OC3C(C(OC(C3O)OC(C(CO)O)C(C(C=O)O)O)COC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)NC(=O)C)O)NC(=O)C)OC6C(C(C(C(O6)CO)O)O)O)O)O)O
InChI
InChI=1S/C46H78N2O35/c1-12-24(59)30(65)34(69)44(73-12)82-46(83-45-35(70)32(67)27(62)19(8-52)75-45)4-15(47-13(2)55)40(78-22(46)10-54)81-39-28(63)21(77-43(36(39)71)79-37(17(58)6-50)25(60)16(57)5-49)11-72-41-23(48-14(3)56)29(64)38(20(9-53)76-41)80-42-33(68)31(66)26(61)18(7-51)74-42/h5,12,15-45,50-54,57-71H,4,6-11H2,1-3H3,(H,47,55)(H,48,56)
InChIKey
DUUXDOCGEHMZIH-UHFFFAOYSA-N
Compound name
N-[2-[2-[[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxyoxan-4-yl]oxy-6-(hydroxymethyl)-5-[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

4
References

0
Patents

1218.4385 Da
Monoisotopic Mass

-13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1219.4458 334.4
[M+Na]+ 1241.4277 330.8
[M-H]- 1217.4312 337.9
[M+NH4]+ 1236.4723 334.7
[M+K]+ 1257.4017 332.5
[M+H-H2O]+ 1201.4358 335.4
[M+HCOO]- 1263.4367 334.1
[M+CH3COO]- 1277.4524 335.3
[M+Na-2H]- 1239.4132 370.1
[M]+ 1218.4380 328.2
[M]- 1218.4390 328.2
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

No patent data available for this compound.