CID 172880038

Chebi:233543

Structural Information

Molecular Formula
C27H34N2O10
SMILES
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=C(N3)C=CC(=C4)O)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C27H34N2O10/c1-3-13-15(9-19-21-14(6-7-28-19)16-8-12(31)4-5-18(16)29-21)17(25(35)36-2)11-37-26(13)39-27-24(34)23(33)22(32)20(10-30)38-27/h3-5,8,11,13,15,19-20,22-24,26-34H,1,6-7,9-10H2,2H3/t13-,15+,19+,20-,22-,23+,24-,26+,27+/m1/s1
InChIKey
QLABDTXGSORRAP-UOLVONRJSA-N
Compound name
methyl (2S,3R,4S)-3-ethenyl-4-[[(1S)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.2214 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.22868 228.8
[M+Na]+ 569.21062 230.7
[M-H]- 545.21412 229.6
[M+NH4]+ 564.25522 226.9
[M+K]+ 585.18456 228.5
[M+H-H2O]+ 529.21866 220.2
[M+HCOO]- 591.21960 226.7
[M+CH3COO]- 605.23525 243.0
[M+Na-2H]- 567.19607 222.0
[M]+ 546.22085 226.3
[M]- 546.22195 226.3
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.