CID 122178980

Chembl3581613

Structural Information

Molecular Formula
C32H50O7
SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@](CC[C@H](C2(C)C)O)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@@H](OC5=O)[C@@H](C(C)(C)O)O)C)C
InChI
InChI=1S/C32H50O7/c1-17(33)38-25-16-23-28(2,3)24(34)12-14-31(23,7)22-11-13-30(6)19(9-10-21(30)32(22,25)8)18-15-20(39-27(18)36)26(35)29(4,5)37/h10,18-20,22-26,34-35,37H,9,11-16H2,1-8H3/t18-,19-,20+,22+,23-,24+,25+,26-,30-,31+,32-/m0/s1
InChIKey
JTBQVVWNWDFTSZ-MKUWHFERSA-N
Compound name
[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

546.35565 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.36293 229.0
[M+Na]+ 569.34487 232.1
[M-H]- 545.34837 232.2
[M+NH4]+ 564.38947 245.1
[M+K]+ 585.31881 229.5
[M+H-H2O]+ 529.35291 227.6
[M+HCOO]- 591.35385 226.5
[M+CH3COO]- 605.36950 249.0
[M+Na-2H]- 567.33032 224.9
[M]+ 546.35510 227.0
[M]- 546.35620 227.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.