CID 495985

Nsc675730

Structural Information

Molecular Formula
C41H66O5
SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OC5CCC6(CC7CCC6(C5(C)C)OO7)C)C)C
InChI
InChI=1S/C41H66O5/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/h12,26-27,29-35H,9-11,13-25H2,1-8H3
InChIKey
DUXKHTIPSSILRT-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]dodecan-3-yl) carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.491 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.49828 245.1
[M+Na]+ 661.48022 240.6
[M-H]- 637.48372 243.4
[M+NH4]+ 656.52482 259.1
[M+K]+ 677.45416 236.9
[M+H-H2O]+ 621.48826 229.2
[M+HCOO]- 683.48920 229.2
[M+CH3COO]- 697.50485 243.2
[M+Na-2H]- 659.46567 238.5
[M]+ 638.49045 240.8
[M]- 638.49155 240.8
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.