CID 171120247

(2s,6r)-2-methyl-4-oxo-6-[(3r,5r,10s,12s,13r,14r,15r,17r)-3,12,15-trihydroxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]heptanoic acid

Structural Information

Molecular Formula
C30H44O8
SMILES
C[C@H](CC(=O)C[C@H](C)C(=O)O)[C@H]1C[C@H]([C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)O)C)C)O
InChI
InChI=1S/C30H44O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19-21,25,33-34,36H,8-13H2,1-7H3,(H,37,38)/t14-,15+,17-,19+,20-,21-,25-,28+,29+,30+/m1/s1
InChIKey
NOFBLPDULBXDPC-PHKMHPDZSA-N
Compound name
(2S,6R)-2-methyl-4-oxo-6-[(3R,5R,10S,12S,13R,14R,15R,17R)-3,12,15-trihydroxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.3036 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.31088 219.0
[M+Na]+ 555.29282 223.3
[M-H]- 531.29632 217.4
[M+NH4]+ 550.33742 234.7
[M+K]+ 571.26676 220.5
[M+H-H2O]+ 515.30086 218.5
[M+HCOO]- 577.30180 217.1
[M+CH3COO]- 591.31745 248.9
[M+Na-2H]- 553.27827 213.8
[M]+ 532.30305 218.5
[M]- 532.30415 218.5
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.