CID 171120246

(2s,6r)-6-[(3r,5r,10s,13r,14r,15r,17r)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-7,11,12-trioxo-1,2,3,5,6,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid

Structural Information

Molecular Formula
C30H42O8
SMILES
C[C@H](CC(=O)C[C@H](C)C(=O)O)[C@H]1C[C@H]([C@@]2([C@@]1(C(=O)C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)O
InChI
InChI=1S/C30H42O8/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/h14-15,17,19-21,33-34H,8-13H2,1-7H3,(H,37,38)/t14-,15+,17-,19+,20-,21-,28+,29+,30+/m1/s1
InChIKey
KZIHALVKGNMABR-WQVXXEFPSA-N
Compound name
(2S,6R)-6-[(3R,5R,10S,13R,14R,15R,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-7,11,12-trioxo-1,2,3,5,6,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.28796 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.29524 215.8
[M+Na]+ 553.27718 220.7
[M-H]- 529.28068 215.5
[M+NH4]+ 548.32178 232.1
[M+K]+ 569.25112 217.9
[M+H-H2O]+ 513.28522 214.9
[M+HCOO]- 575.28616 215.6
[M+CH3COO]- 589.30181 250.1
[M+Na-2H]- 551.26263 211.1
[M]+ 530.28741 216.3
[M]- 530.28851 216.3
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.