CID 162941839

8023-70-9

Structural Information

Molecular Formula
C58H63N3O9
SMILES
COC1=C(C=C2C3=CC4CC5(CCC(C5)CN6C=CC7=C6C=CN7)C8CC(CCC8C4C(C2=C1)CC(=O)CC(OC(=O)CC#CCC9=C3NC1=CC=CC=C91)CCC1=CC(=C(C=C1)O)OCCO)O)O
InChI
InChI=1S/C58H63N3O9/c1-68-53-30-44-43(29-52(53)66)46-25-36-32-58(19-16-35(31-58)33-61-21-18-49-50(61)17-20-59-49)47-28-37(63)12-14-42(47)56(36)45(44)27-38(64)26-39(13-10-34-11-15-51(65)54(24-34)69-23-22-62)70-55(67)9-5-3-7-41-40-6-2-4-8-48(40)60-57(41)46/h2,4,6,8,11,15,17-18,20-21,24-25,29-30,35-37,39,42,45,47,56,59-60,62-63,65-66H,7,9-10,12-14,16,19,22-23,26-28,31-33H2,1H3
InChIKey
GDOJDJJOSBIYKU-UHFFFAOYSA-N
Compound name
26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxy-3'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,1'-cyclopentane]-15,19-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

0
Patents

945.4564 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.46368 292.8
[M+Na]+ 968.44562 297.4
[M+NH4]+ 963.49022 295.1
[M+K]+ 984.41956 299.8
[M-H]- 944.44912 292.0
[M+Na-2H]- 966.43107 294.5
[M]+ 945.45585 294.1
[M]- 945.45695 294.1
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.