CID 9547640

Lmst03020536

Structural Information

Molecular Formula
C35H49N3O3
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)C6=CC=CC=C6)C
InChI
InChI=1S/C35H49N3O3/c1-23(2)10-8-11-24(3)30-17-18-31-25(12-9-19-35(30,31)4)20-32-29-21-28(39)16-15-26(29)22-36-33(40)37(34(41)38(32)36)27-13-6-5-7-14-27/h5-7,13-14,20,23-24,28,30-32,39H,8-12,15-19,21-22H2,1-4H3/b25-20+/t24-,28+,30-,31+,32-,35-/m1/s1
InChIKey
UBHUZZQIZUIHDG-RNINWXKUSA-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]-7-hydroxy-2-phenyl-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

1
Patents

559.3774 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.38468 244.2
[M+Na]+ 582.36662 246.0
[M-H]- 558.37012 249.0
[M+NH4]+ 577.41122 251.6
[M+K]+ 598.34056 237.6
[M+H-H2O]+ 542.37466 232.9
[M+HCOO]- 604.37560 246.0
[M+CH3COO]- 618.39125 246.7
[M+Na-2H]- 580.35207 231.8
[M]+ 559.37685 239.0
[M]- 559.37795 239.0
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

patents stripe