CID 14506482

5-[[17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

Structural Information

Molecular Formula
C36H60O9
SMILES
CC(CCC(C(C)(C)O)O)C1CCC2(C1(C(CC3=C2CCC4C3(CC(C(C4(C)C)O)OC(=O)CC(C)(CC(=O)O)O)C)O)C)C
InChI
InChI=1S/C36H60O9/c1-20(10-13-26(37)32(4,5)43)21-14-15-35(8)22-11-12-25-31(2,3)30(42)24(45-29(41)19-33(6,44)18-28(39)40)17-34(25,7)23(22)16-27(38)36(21,35)9/h20-21,24-27,30,37-38,42-44H,10-19H2,1-9H3,(H,39,40)
InChIKey
SWRXIGFQDQTNKP-UHFFFAOYSA-N
Compound name
5-[[17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

636.4237 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.43098 249.0
[M+Na]+ 659.41292 247.8
[M-H]- 635.41642 242.9
[M+NH4]+ 654.45752 258.7
[M+K]+ 675.38686 247.4
[M+H-H2O]+ 619.42096 250.1
[M+HCOO]- 681.42190 239.0
[M+CH3COO]- 695.43755 262.5
[M+Na-2H]- 657.39837 246.5
[M]+ 636.42315 248.5
[M]- 636.42425 248.5
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

patents stripe