CID 22833678

Disialyllacto-n-hexaose ii

Structural Information

Molecular Formula
C62H102N4O47
SMILES
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC2C(C(C(C(O2)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)OC7(CC(C(C(O7)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O
InChI
InChI=1S/C62H102N4O47/c1-16(74)63-31-20(78)5-61(59(96)97,111-50(31)36(85)23(81)8-68)101-15-30-40(89)49(109-58-46(95)53(39(88)27(12-72)103-58)113-62(60(98)99)6-21(79)32(64-17(2)75)51(112-62)37(86)24(82)9-69)34(66-19(4)77)55(105-30)110-52-41(90)29(106-57(45(52)94)107-47(25(83)10-70)35(84)22(80)7-67)14-100-54-33(65-18(3)76)42(91)48(28(13-73)104-54)108-56-44(93)43(92)38(87)26(11-71)102-56/h7,20-58,68-73,78-95H,5-6,8-15H2,1-4H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,96,97)(H,98,99)
InChIKey
DUVKOIQTTLSEBM-UHFFFAOYSA-N
Compound name
5-acetamido-2-[[5-acetamido-4-[4-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[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-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

362
Patents

1654.5714 Da
Monoisotopic Mass

-18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1655.5787 380.2
[M+Na]+ 1677.5606 383.7
[M+NH4]+ 1672.6052 385.8
[M+K]+ 1693.5346 376.8
[M-H]- 1653.5641 382.7
[M+Na-2H]- 1675.5461 409.0
[M]+ 1654.5709 385.9
[M]- 1654.5719 385.9
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