CID 9547644

Lmst03020541

Structural Information

Molecular Formula
C42H59N5O6
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\[C@@H]3C4=C(CC[C@@H](C4)O)CN5N3C(=O)N(C5=O)CCC6=NC7=CC(=C(C=C7N(C6=O)C)OC)OC)C
InChI
InChI=1S/C42H59N5O6/c1-25(2)10-8-11-26(3)31-15-16-32-27(12-9-18-42(31,32)4)20-35-30-21-29(48)14-13-28(30)24-46-40(50)45(41(51)47(35)46)19-17-33-39(49)44(5)36-23-38(53-7)37(52-6)22-34(36)43-33/h20,22-23,25-26,29,31-32,35,48H,8-19,21,24H2,1-7H3/b27-20+/t26-,29+,31-,32+,35-,42-/m1/s1
InChIKey
NYBIKSUZWYWSGA-LDTINZFCSA-N
Compound name
(5R,7S)-5-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-2-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-7-hydroxy-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

729.44653 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.45381 282.1
[M+Na]+ 752.43575 284.7
[M-H]- 728.43925 286.1
[M+NH4]+ 747.48035 280.7
[M+K]+ 768.40969 277.6
[M+H-H2O]+ 712.44379 269.2
[M+HCOO]- 774.44473 279.5
[M+CH3COO]- 788.46038 281.5
[M+Na-2H]- 750.42120 267.8
[M]+ 729.44598 285.0
[M]- 729.44708 285.0
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.