CID 162138

3-dihydrocadambine

Structural Information

Molecular Formula
C27H34N2O10
SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]3C4=C(CCN3C[C@H]2O)C5=CC=CC=C5N4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C27H34N2O10/c1-36-25(35)15-11-37-26(39-27-24(34)23(33)22(32)19(10-30)38-27)20-14(15)8-17-21-13(6-7-29(17)9-18(20)31)12-4-2-3-5-16(12)28-21/h2-5,11,14,17-20,22-24,26-28,30-34H,6-10H2,1H3/t14-,17+,18-,19-,20+,22-,23+,24-,26+,27+/m1/s1
InChIKey
HNZGKRAKJFZQAY-SBAWYOAKSA-N
Compound name
methyl (1S,15S,16S,17S,21S)-15-hydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

546.2214 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.22868 225.0
[M+Na]+ 569.21062 227.1
[M-H]- 545.21412 227.3
[M+NH4]+ 564.25522 226.1
[M+K]+ 585.18456 230.3
[M+H-H2O]+ 529.21866 217.7
[M+HCOO]- 591.21960 221.7
[M+CH3COO]- 605.23525 227.6
[M+Na-2H]- 567.19607 221.0
[M]+ 546.22085 221.0
[M]- 546.22195 221.0
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.