CID 112954

62778-26-1

Structural Information

Molecular Formula
C33H50O4
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)OCC5=CC=CO5)C)C
InChI
InChI=1S/C33H50O4/c1-22(2)8-6-9-23(3)28-13-14-29-27-12-11-24-20-25(37-31(34)36-21-26-10-7-19-35-26)15-17-32(24,4)30(27)16-18-33(28,29)5/h7,10-11,19,22-23,25,27-30H,6,8-9,12-18,20-21H2,1-5H3/t23-,25+,27+,28-,29+,30+,32+,33-/m1/s1
InChIKey
RNUQFRVNIDGYDD-CXCXXFILSA-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] furan-2-ylmethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

510.3709 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.37818 234.9
[M+Na]+ 533.36012 234.5
[M-H]- 509.36362 241.0
[M+NH4]+ 528.40472 249.6
[M+K]+ 549.33406 230.4
[M+H-H2O]+ 493.36816 227.7
[M+HCOO]- 555.36910 239.5
[M+CH3COO]- 569.38475 245.9
[M+Na-2H]- 531.34557 225.7
[M]+ 510.37035 233.2
[M]- 510.37145 233.2
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

patents stripe