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

5
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

literature stripe

Patent stripe

patents stripe