CID 3075620

189745-94-6

Structural Information

Molecular Formula
C33H40N2O5
SMILES
CCCCCC1=CC(=C2[C@@H]3CC(=CC[C@H]3C(OC2=C1)(C)C)CN4C(=O)C(C(=O)NC4=O)(CC)C5=CC=CC=C5)O
InChI
InChI=1S/C33H40N2O5/c1-5-7-9-12-21-18-26(36)28-24-17-22(15-16-25(24)32(3,4)40-27(28)19-21)20-35-30(38)33(6-2,29(37)34-31(35)39)23-13-10-8-11-14-23/h8,10-11,13-15,18-19,24-25,36H,5-7,9,12,16-17,20H2,1-4H3,(H,34,37,39)/t24-,25-,33?/m1/s1
InChIKey
RMDFRCRQIOFMDZ-AAKKKFBHSA-N
Compound name
1-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.2937 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.30098 239.6
[M+Na]+ 567.28292 244.7
[M-H]- 543.28642 244.5
[M+NH4]+ 562.32752 244.6
[M+K]+ 583.25686 238.7
[M+H-H2O]+ 527.29096 226.2
[M+HCOO]- 589.29190 243.2
[M+CH3COO]- 603.30755 252.2
[M+Na-2H]- 565.26837 235.9
[M]+ 544.29315 238.2
[M]- 544.29425 238.2
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.