CID 165368670

Chebi:193140

Structural Information

Molecular Formula
C32H55N2O33P3
SMILES
C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)(O)O)NC(=O)CCO)OC(=O)CCO)O)NC(=O)CCO)OC(=O)CCO)OP(=O)(O)O)[C@@H](CO)O)O)OP(=O)(O)O
InChI
InChI=1S/C32H55N2O33P3/c35-5-1-17(41)33-21-27(62-19(43)3-7-37)24(46)15(60-30(21)67-70(55,56)57)11-58-29-22(34-18(42)2-6-36)28(63-20(44)4-8-38)26(66-69(52,53)54)16(61-29)12-59-32(31(47)48)9-14(65-68(49,50)51)23(45)25(64-32)13(40)10-39/h13-16,21-30,35-40,45-46H,1-12H2,(H,33,41)(H,34,42)(H,47,48)(H2,49,50,51)(H2,52,53,54)(H2,55,56,57)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,32-/m1/s1
InChIKey
AEZVVTHQVVUQHX-HEOVTHQNSA-N
Compound name
(2R,4R,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-5-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-3-phosphonooxyoxan-2-yl]methoxy]-4-phosphonooxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1088.19 Da
Monoisotopic Mass

-11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1089.1973 288.8
[M+Na]+ 1111.1792 283.2
[M-H]- 1087.1827 295.6
[M+NH4]+ 1106.2238 288.0
[M+K]+ 1127.1532 282.2
[M+H-H2O]+ 1071.1873 280.9
[M+HCOO]- 1133.1882 288.8
[M+CH3COO]- 1147.2039 291.4
[M+Na-2H]- 1109.1647 318.1
[M]+ 1088.1895 269.7
[M]- 1088.1905 269.7
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.