CID 165368688

Chebi:193149

Structural Information

Molecular Formula
C41H66N2O38P2
SMILES
C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O)[C@@H](CO)O)(C(=O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)O)NC(=O)CCO)OC(=O)CCO)O)NC(=O)CCOC=O)OC(=O)CCO)OP(=O)(O)O)[C@@H](CO)O)O)O
InChI
InChI=1S/C41H66N2O38P2/c44-5-1-22(53)42-26-34(75-24(55)2-6-45)30(59)20(73-37(26)81-83(67,68)69)13-71-36-27(43-23(54)4-8-70-15-49)35(76-25(56)3-7-46)33(80-82(64,65)66)21(74-36)14-72-40(38(60)61)10-19(29(58)32(78-40)18(52)12-48)77-41(39(62)63)9-16(50)28(57)31(79-41)17(51)11-47/h15-21,26-37,44-48,50-52,57-59H,1-14H2,(H,42,53)(H,43,54)(H,60,61)(H,62,63)(H2,64,65,66)(H2,67,68,69)/t16-,17-,18-,19-,20-,21-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,40-,41-/m1/s1
InChIKey
AFTSASNHLDDDHG-SXGVSJFQSA-N
Compound name
(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-4-(3-hydroxypropanoyloxy)-3-phosphonooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1256.2769 Da
Monoisotopic Mass

-11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1257.2842 317.1
[M+Na]+ 1279.2661 319.8
[M+NH4]+ 1274.3107 321.0
[M+K]+ 1295.2401 320.2
[M-H]- 1255.2696 316.2
[M+Na-2H]- 1277.2516 341.5
[M]+ 1256.2764 320.1
[M]- 1256.2774 320.1
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.