CID 156580959

Ganoweberianic acid d

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@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)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/h14-15,17,19,21,25,34,36H,8-13H2,1-7H3,(H,37,38)/t14-,15+,17-,19+,21-,25-,28+,29+,30+/m1/s1
InChIKey
AVOAZIBZFYOUHZ-SRZVDUCJSA-N
Compound name
(2S,6R)-6-[(5R,10S,12S,13R,14R,15R,17R)-12,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

530.28796 Da
Monoisotopic Mass

2.0
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

literature stripe

Patent stripe

patents stripe