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
4
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 296.4
[M+Na]+ 968.44562 301.3
[M-H]- 944.44912 292.2
[M+NH4]+ 963.49022 296.2
[M+K]+ 984.41956 289.2
[M+H-H2O]+ 928.45366 272.3
[M+HCOO]- 990.45460 296.6
[M+CH3COO]- 1004.4703 298.6
[M+Na-2H]- 966.43107 291.2
[M]+ 945.45585 310.8
[M]- 945.45695 310.8
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.