CID 3011623

O1-[(2r,5r,10s,13r,17r)-17-[(1r)-4,5-dihydroxy-1,5-dimethyl-hexyl]-4,4,10,13-tetramethyl-3-oxo-2,5,6,7,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-2-yl] o5-methyl 3-hydroxy-3-methyl-pentanedioate

Structural Information

Molecular Formula
C36H58O8
SMILES
C[C@H](CCC(C(C)(C)O)O)[C@H]1CCC2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(C[C@H](C(=O)C4(C)C)OC(=O)CC(C)(CC(=O)OC)O)C)C
InChI
InChI=1S/C36H58O8/c1-21(10-15-28(37)33(4,5)41)23-12-13-24-22-11-14-27-32(2,3)31(40)26(18-36(27,8)25(22)16-17-35(23,24)7)44-30(39)20-34(6,42)19-29(38)43-9/h21,23-24,26-28,37,41-42H,10-20H2,1-9H3/t21-,23-,24?,26-,27+,28?,34?,35-,36-/m1/s1
InChIKey
SGXMLVILMQZLHY-GYPXRHHVSA-N
Compound name
1-O-[(2R,5R,10S,13R,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-3-oxo-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.41315 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.42043 247.5
[M+Na]+ 641.40237 246.0
[M-H]- 617.40587 244.9
[M+NH4]+ 636.44697 257.7
[M+K]+ 657.37631 244.9
[M+H-H2O]+ 601.41041 246.0
[M+HCOO]- 663.41135 241.9
[M+CH3COO]- 677.42700 263.4
[M+Na-2H]- 639.38782 243.5
[M]+ 618.41260 248.2
[M]- 618.41370 248.2
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.