CID 86579856

33458-64-9

Structural Information

Molecular Formula
C36H43NO17
SMILES
C[C@H]1[C@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H](C(=O)[C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C36H43NO17/c1-15-16(2)31(44)53-29-26(49-18(4)39)30(52-21(7)42)35(14-47-17(3)38)28(51-20(6)41)25(43)23-27(50-19(5)40)36(35,34(29,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,26-30,46H,13-14H2,1-9H3/t15-,16+,23+,26-,27+,28+,29-,30-,33-,34-,35+,36-/m0/s1
InChIKey
IMIAGCONYJPMDY-CJVMZRLQSA-N
Compound name
[(1S,3R,13S,14R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

761.2531 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.26038 250.2
[M+Na]+ 784.24232 251.0
[M-H]- 760.24582 249.0
[M+NH4]+ 779.28692 250.2
[M+K]+ 800.21626 235.7
[M+H-H2O]+ 744.25036 237.8
[M+HCOO]- 806.25130 252.0
[M+CH3COO]- 820.26695 255.6
[M+Na-2H]- 782.22777 265.6
[M]+ 761.25255 258.6
[M]- 761.25365 258.6
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

No patent data available for this compound.