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
2
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 268.3
[M+Na]+ 663.49587 263.7
[M-H]- 639.49937 265.4
[M+NH4]+ 658.54047 276.0
[M+K]+ 679.46981 257.1
[M+H-H2O]+ 623.50391 261.9
[M+HCOO]- 685.50485 264.9
[M+CH3COO]- 699.52050 272.2
[M+Na-2H]- 661.48132 254.0
[M]+ 640.50610 267.1
[M]- 640.50720 267.1
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.