CID 165415489

Chebi:176431

Structural Information

Molecular Formula
C42H66N2O39P2
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)CCOC=O)OP(=O)(O)O)[C@@H](CO)O)O)O
InChI
InChI=1S/C42H66N2O39P2/c45-5-1-23(54)43-27-35(77-25(56)2-6-46)31(60)21(75-38(27)83-85(68,69)70)13-73-37-28(44-24(55)3-7-71-15-49)36(78-26(57)4-8-72-16-50)34(82-84(65,66)67)22(76-37)14-74-41(39(61)62)10-20(30(59)33(80-41)19(53)12-48)79-42(40(63)64)9-17(51)29(58)32(81-42)18(52)11-47/h15-22,27-38,45-48,51-53,58-60H,1-14H2,(H,43,54)(H,44,55)(H,61,62)(H,63,64)(H2,65,66,67)(H2,68,69,70)/t17-,18-,19-,20-,21-,22-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,41-,42-/m1/s1
InChIKey
JNBOEAORPICAMN-KWLHYESBSA-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)-4-(3-formyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-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

1284.2719 Da
Monoisotopic Mass

-11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1285.2792 323.5
[M+Na]+ 1307.2611 315.8
[M-H]- 1283.2646 332.1
[M+NH4]+ 1302.3057 322.3
[M+K]+ 1323.2351 314.2
[M+H-H2O]+ 1267.2692 316.6
[M+HCOO]- 1329.2701 322.1
[M+CH3COO]- 1343.2858 323.8
[M+Na-2H]- 1305.2466 355.7
[M]+ 1284.2714 303.1
[M]- 1284.2724 303.1
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.