CID 3086108

79679-30-4

Structural Information

Molecular Formula
C41H68O5
SMILES
C[C@H](CCCC(C)C)[C@@H]1C[C@H]([C@H]2[C@]1([C@@H](C[C@@H]3[C@@H]2CC=C4[C@]3(CC[C@@H](C4)O)C)CCCCCCCCCCC(=O)OC(=O)C=C)C)O
InChI
InChI=1S/C41H68O5/c1-7-37(44)46-38(45)20-15-13-11-9-8-10-12-14-19-31-26-35-33(22-21-30-25-32(42)23-24-40(30,35)5)39-36(43)27-34(41(31,39)6)29(4)18-16-17-28(2)3/h7,21,28-29,31-36,39,42-43H,1,8-20,22-27H2,2-6H3/t29-,31-,32+,33+,34+,35-,36-,39+,40-,41+/m1/s1
InChIKey
CXHQQCYLHQHQHJ-HEJWDGOXSA-N
Compound name
prop-2-enoyl 11-[(3S,8S,9R,10S,12R,13S,14R,15R,17S)-3,15-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl]undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.50665 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.51393 265.9
[M+Na]+ 663.49587 267.6
[M+NH4]+ 658.54047 271.5
[M+K]+ 679.46981 258.8
[M-H]- 639.49937 264.0
[M+Na-2H]- 661.48132 259.9
[M]+ 640.50610 265.2
[M]- 640.50720 265.2
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.