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]+ 547.228676 228.8
[M+Na]+ 569.210618 230.7
[M-H]- 545.214124 229.6
[M+NH4]+ 564.255223 226.9
[M+K]+ 585.184558 228.5
[M+H-H2O]+ 529.218660 220.2
[M+HCOO]- 591.219601 226.7
[M+CH3COO]- 605.235251 243.0
[M+Na-2H]- 567.196066 222.0
[M]+ 546.22085142 226.3
[M]- 546.22194858 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.