CID 71750671

1147438-61-6

Structural Information

Molecular Formula
C37H39N3O16
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@@H]4[C@H](O3)CO[C@@H](O4)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)N=[N+]=[N-]
InChI
InChI=1S/C37H39N3O16/c1-17-13-28(45)52-25-14-23(11-12-24(17)25)51-36-29(39-40-38)32(30-27(53-36)16-47-35(55-30)22-9-7-6-8-10-22)56-37-34(50-21(5)44)33(49-20(4)43)31(48-19(3)42)26(54-37)15-46-18(2)41/h6-14,26-27,29-37H,15-16H2,1-5H3/t26-,27-,29-,30+,31+,32-,33+,34-,35+,36+,37+/m1/s1
InChIKey
GJZSUWLDWDOLCR-HWVJYMAESA-N
Compound name
[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6R,7R,8R,8aR)-7-azido-6-(4-methyl-2-oxochromen-7-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

781.23303 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.24031 278.7
[M+Na]+ 804.22225 278.0
[M-H]- 780.22575 279.5
[M+NH4]+ 799.26685 281.6
[M+K]+ 820.19619 275.7
[M+H-H2O]+ 764.23029 273.7
[M+HCOO]- 826.23123 282.5
[M+CH3COO]- 840.24688 300.4
[M+Na-2H]- 802.20770 314.3
[M]+ 781.23248 311.3
[M]- 781.23358 311.3
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.