CID 11803265

[(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-7,15-diynoate

Structural Information

Molecular Formula
C48H71BrO2
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)CCCCCC#C/C=C/CCCCC#C/C=C/Br)C)C
InChI
InChI=1S/C48H71BrO2/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,3,7-8,11,13,15-18,20,22,24-26,28-34,36H2,1-2,4-6H3/b10-9+,35-23+/t38-,41+,42+,43-,44+,45+,47+,48-/m1/s1
InChIKey
OGACQKIAHFIJBZ-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-7,15-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.46375 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.47103 263.7
[M+Na]+ 781.45297 271.2
[M-H]- 757.45647 263.3
[M+NH4]+ 776.49757 269.8
[M+K]+ 797.42691 246.5
[M+H-H2O]+ 741.46101 254.0
[M+HCOO]- 803.46195 260.3
[M+CH3COO]- 817.47760 272.8
[M+Na-2H]- 779.43842 251.0
[M]+ 758.46320 265.9
[M]- 758.46430 265.9
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.