CID 118125

33985-07-8

Structural Information

Molecular Formula
C31H48O3
SMILES
C[C@H](CCCC(C)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)OCC#C)C)C
InChI
InChI=1S/C31H48O3/c1-7-19-33-29(32)34-24-15-17-30(5)23(20-24)11-12-25-27-14-13-26(22(4)10-8-9-21(2)3)31(27,6)18-16-28(25)30/h1,11,21-22,24-28H,8-10,12-20H2,2-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1
InChIKey
LLAMZFUXJMSJTD-GTPODGLVSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-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-3-yl] prop-2-ynyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

468.36035 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.36763 217.1
[M+Na]+ 491.34957 223.4
[M+NH4]+ 486.39417 223.3
[M+K]+ 507.32351 211.3
[M-H]- 467.35307 210.3
[M+Na-2H]- 489.33502 213.5
[M]+ 468.35980 215.3
[M]- 468.36090 215.3
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

patents stripe