CID 196808

Fasciculic acid b

Structural Information

Molecular Formula
C36H60O9
SMILES
C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1([C@H](CC3=C2CCC4[C@@]3(C[C@H]([C@@H](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)/t20-,21-,24-,25?,26-,27+,30+,33?,34-,35+,36+/m1/s1
InChIKey
SWRXIGFQDQTNKP-RAOJVCEKSA-N
Compound name
5-[[(2R,3R,10S,12S,13R,14S,17R)-17-[(2R,5R)-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

1
References

6
Patents

636.4237 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.430976 249.0
[M+Na]+ 659.412918 247.8
[M-H]- 635.416424 242.9
[M+NH4]+ 654.457523 258.7
[M+K]+ 675.386858 247.4
[M+H-H2O]+ 619.420960 250.1
[M+HCOO]- 681.421901 239.0
[M+CH3COO]- 695.437551 262.5
[M+Na-2H]- 657.398366 246.5
[M]+ 636.42315142 248.5
[M]- 636.42424858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.