CID 495792

Nsc668544

Structural Information

Molecular Formula
C36H50N2O5
SMILES
CC(CCC1=NC2=CC=CC=C2N1C(=O)C)C3CCC4C3(CCC5C4C(CC6C5(CCC(C6)OC(=O)C)C)OC(=O)C)C
InChI
InChI=1S/C36H50N2O5/c1-21(11-14-33-37-30-9-7-8-10-31(30)38(33)22(2)39)27-12-13-28-34-29(16-18-36(27,28)6)35(5)17-15-26(42-23(3)40)19-25(35)20-32(34)43-24(4)41/h7-10,21,25-29,32,34H,11-20H2,1-6H3
InChIKey
GLXKOQTYBPIQCI-UHFFFAOYSA-N
Compound name
[17-[4-(1-acetylbenzimidazol-2-yl)butan-2-yl]-7-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.37195 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.37923 248.0
[M+Na]+ 613.36117 248.8
[M-H]- 589.36467 252.2
[M+NH4]+ 608.40577 258.6
[M+K]+ 629.33511 243.8
[M+H-H2O]+ 573.36921 238.4
[M+HCOO]- 635.37015 248.5
[M+CH3COO]- 649.38580 262.1
[M+Na-2H]- 611.34662 237.0
[M]+ 590.37140 246.8
[M]- 590.37250 246.8
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.