CID 3392565

Trifucosyllacto-n-hexaose

Structural Information

Molecular Formula
C58H98N2O43
SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)O)O)O)NC(=O)C)OC5C(C(OC(C5O)OC(C(CO)O)C(C(C=O)O)O)COC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)NC(=O)C)O)CO)O)O)O
InChI
InChI=1S/C58H98N2O43/c1-13-27(71)34(78)39(83)53(89-13)98-46-23(11-66)95-52(26(60-17(5)68)48(46)101-58-50(38(82)32(76)21(9-64)93-58)103-55-41(85)36(80)29(73)15(3)91-55)102-49-33(77)24(96-57(43(49)87)97-44(19(70)7-62)30(74)18(69)6-61)12-88-51-25(59-16(4)67)47(100-54-40(84)35(79)28(72)14(2)90-54)45(22(10-65)94-51)99-56-42(86)37(81)31(75)20(8-63)92-56/h6,13-15,18-58,62-66,69-87H,7-12H2,1-5H3,(H,59,67)(H,60,68)
InChIKey
YOTBLRKYLWEPOA-UHFFFAOYSA-N
Compound name
N-[2-[[4-[3-acetamido-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

1510.5543 Da
Monoisotopic Mass

-16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1511.5616 372.5
[M+Na]+ 1533.5435 373.8
[M-H]- 1509.5470 381.4
[M+NH4]+ 1528.5881 375.2
[M+K]+ 1549.5175 372.4
[M+H-H2O]+ 1493.5516 378.3
[M+HCOO]- 1555.5525 373.5
[M+CH3COO]- 1569.5682 373.4
[M+Na-2H]- 1531.5290 409.3
[M]+ 1510.5538 365.8
[M]- 1510.5548 365.8
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.