CID 11820990

Ethyl n-[(e)-[(3s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ylidene]amino]carbamate

Structural Information

Molecular Formula
C30H50N2O3
SMILES
CCOC(=O)N/N=C\1/C=C2C[C@H](CC[C@@]2(C3C1[C@@H]4CC[C@@H]([C@]4(CC3)C)[C@H](C)CCCC(C)C)C)O
InChI
InChI=1S/C30H50N2O3/c1-7-35-28(34)32-31-26-18-21-17-22(33)13-15-29(21,5)25-14-16-30(6)23(11-12-24(30)27(25)26)20(4)10-8-9-19(2)3/h18-20,22-25,27,33H,7-17H2,1-6H3,(H,32,34)/b31-26-/t20-,22+,23-,24+,25?,27?,29+,30-/m1/s1
InChIKey
BPCFUPDGDJZNCT-OCVRJAFMSA-N
Compound name
ethyl N-[(E)-[(3S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ylidene]amino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.38214 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.38942 223.5
[M+Na]+ 509.37136 222.8
[M-H]- 485.37486 225.4
[M+NH4]+ 504.41596 238.8
[M+K]+ 525.34530 218.2
[M+H-H2O]+ 469.37940 216.8
[M+HCOO]- 531.38034 229.8
[M+CH3COO]- 545.39599 249.7
[M+Na-2H]- 507.35681 217.6
[M]+ 486.38159 219.2
[M]- 486.38269 219.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.