CID 71530781

Methyl (e,6r)-6-[(5r,10s,11r,13r,14r,17r)-11-hydroxy-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate

Structural Information

Molecular Formula
C31H46O5
SMILES
C[C@H](CC/C=C(\C)/C(=O)OC)[C@H]1CC[C@@]2([C@@]1(C[C@H](C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C
InChI
InChI=1S/C31H46O5/c1-18(10-9-11-19(2)27(35)36-8)20-12-15-30(6)26-21(32)16-23-28(3,4)24(34)13-14-29(23,5)25(26)22(33)17-31(20,30)7/h11,18,20,22-23,33H,9-10,12-17H2,1-8H3/b19-11+/t18-,20-,22-,23+,29+,30+,31-/m1/s1
InChIKey
NRRQLFDHIRXZJO-HSMSPVAISA-N
Compound name
methyl (E,6R)-6-[(5R,10S,11R,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.33453 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.34181 218.0
[M+Na]+ 521.32375 222.6
[M-H]- 497.32725 219.9
[M+NH4]+ 516.36835 237.1
[M+K]+ 537.29769 217.5
[M+H-H2O]+ 481.33179 214.0
[M+HCOO]- 543.33273 221.0
[M+CH3COO]- 557.34838 245.5
[M+Na-2H]- 519.30920 212.9
[M]+ 498.33398 217.3
[M]- 498.33508 217.3
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

No patent data available for this compound.