CID 10580950

[(3s,8s,9s,10r,13r,14s,17r)-17-[(2r)-6-ethyl-5-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] (9e,17e)-18-bromooctadeca-9,17-dien-5,7,15-triynoate

Structural Information

Molecular Formula
C48H67BrO2
SMILES
CCC(CC)C(=C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCC#CC#C/C=C/CCCCC#C/C=C/Br)C)C
InChI
InChI=1S/C48H67BrO2/c1-7-39(8-2)37(3)25-26-38(4)43-29-30-44-42-28-27-40-36-41(31-33-47(40,5)45(42)32-34-48(43,44)6)51-46(50)24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-35-49/h9-10,23,27,35,38-39,41-45H,3,7-8,11,13,15,17,20,22,24-26,28-34,36H2,1-2,4-6H3/b10-9+,35-23+/t38-,41+,42+,43-,44+,45+,47+,48-/m1/s1
InChIKey
PJYRWJAPQIUDJF-LDPNYWCRSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-ethyl-5-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.43243 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.43971 227.3
[M+Na]+ 777.42165 236.1
[M-H]- 753.42515 228.6
[M+NH4]+ 772.46625 231.6
[M+K]+ 793.39559 216.3
[M+H-H2O]+ 737.42969 218.8
[M+HCOO]- 799.43063 225.1
[M+CH3COO]- 813.44628 264.2
[M+Na-2H]- 775.40710 218.1
[M]+ 754.43188 225.6
[M]- 754.43298 225.6
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.