CID 5276608

Hydroxy-(6-hydroxy-9h-pyrido[3,4-b]indol-1-yl)[?]one

Structural Information

Molecular Formula
C36H44N4O3
SMILES
C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\C1)([C@H]4[C@]3(C2)CC5N4CCCC(=O)CC5)O)C6=NC=CC7=C6NC8=C7C=C(C=C8)O
InChI
InChI=1S/C36H44N4O3/c41-25-8-7-18-40-24(9-10-25)21-35-23-39-17-6-4-2-1-3-5-15-36(43,34(35)40)22-29(30(35)14-19-39)32-33-27(13-16-37-32)28-20-26(42)11-12-31(28)38-33/h1,3,11-13,16,20,22,24,30,34,38,42-43H,2,4-10,14-15,17-19,21,23H2/b3-1-/t24?,30-,34+,35-,36-/m0/s1
InChIKey
GNVMYASVHYRDQY-NZINBHHXSA-N
Compound name
(1R,2R,12R,13S,16Z)-13-hydroxy-25-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

580.3414 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.34868 227.2
[M+Na]+ 603.33062 228.5
[M-H]- 579.33412 225.9
[M+NH4]+ 598.37522 229.0
[M+K]+ 619.30456 224.9
[M+H-H2O]+ 563.33866 219.5
[M+HCOO]- 625.33960 223.2
[M+CH3COO]- 639.35525 224.0
[M+Na-2H]- 601.31607 218.0
[M]+ 580.34085 220.4
[M]- 580.34195 220.4
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.