CID 495986

Nsc675732

Structural Information

Molecular Formula
C41H64O5
SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OC5CCC6(CC7C=CC6(C5(C)C)OO7)C)C)C
InChI
InChI=1S/C41H64O5/c1-26(2)10-9-11-27(3)32-14-15-33-31-13-12-28-24-29(16-21-39(28,7)34(31)18-22-40(32,33)8)43-36(42)44-35-19-20-38(6)25-30-17-23-41(38,46-45-30)37(35,4)5/h12,17,23,26-27,29-35H,9-11,13-16,18-22,24-25H2,1-8H3
InChIKey
ROBCWKFPUJQMPN-UHFFFAOYSA-N
Compound name
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2,2,6-trimethyl-9,10-dioxatricyclo[6.2.2.01,6]dodec-11-en-3-yl) carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.4754 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.48268 244.8
[M+Na]+ 659.46462 241.1
[M-H]- 635.46812 243.6
[M+NH4]+ 654.50922 259.0
[M+K]+ 675.43856 237.5
[M+H-H2O]+ 619.47266 228.6
[M+HCOO]- 681.47360 230.2
[M+CH3COO]- 695.48925 243.4
[M+Na-2H]- 657.45007 239.0
[M]+ 636.47485 241.8
[M]- 636.47595 241.8
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.