CID 6474830

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

Structural Information

Molecular Formula
C36H44N4O2
SMILES
C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\C1)(C4[C@]3(C2)CC5N4CCCC(=O)CC5)O)C6=NC=CC7=C6NC8=CC=CC=C78
InChI
InChI=1S/C36H44N4O2/c41-26-10-9-20-40-25(13-14-26)22-35-24-39-19-8-4-2-1-3-7-17-36(42,34(35)40)23-29(30(35)16-21-39)32-33-28(15-18-37-32)27-11-5-6-12-31(27)38-33/h1,3,5-6,11-12,15,18,23,25,30,34,38,42H,2,4,7-10,13-14,16-17,19-22,24H2/b3-1-/t25?,30-,34?,35-,36-/m0/s1
InChIKey
LTHULOBARTYAMF-JUOMLHCBSA-N
Compound name
(1R,2R,13S,16Z)-13-hydroxy-25-(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

2
References

1
Patents

564.34644 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.35372 225.0
[M+Na]+ 587.33566 226.2
[M-H]- 563.33916 224.0
[M+NH4]+ 582.38026 227.3
[M+K]+ 603.30960 222.5
[M+H-H2O]+ 547.34370 216.8
[M+HCOO]- 609.34464 221.6
[M+CH3COO]- 623.36029 222.0
[M+Na-2H]- 585.32111 215.9
[M]+ 564.34589 218.0
[M]- 564.34699 218.0
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.