CID 156580961

Ganoweberianic acid f

Structural Information

Molecular Formula
C30H40O8
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(CCC(=O)C4(C)C)C)C)C)O
InChI
InChI=1S/C30H40O8/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/h14-15,17,19,21,34H,8-13H2,1-7H3,(H,37,38)/t14-,15+,17-,19+,21-,28+,29+,30+/m1/s1
InChIKey
FHTLHTCBXPNLGK-OPBNHXOESA-N
Compound name
(2S,6R)-6-[(5R,10S,13R,14R,15R,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,12-tetraoxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.27234 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.27962 212.4
[M+Na]+ 551.26156 218.0
[M-H]- 527.26506 213.5
[M+NH4]+ 546.30616 229.4
[M+K]+ 567.23550 215.2
[M+H-H2O]+ 511.26960 211.2
[M+HCOO]- 573.27054 213.9
[M+CH3COO]- 587.28619 251.3
[M+Na-2H]- 549.24701 208.2
[M]+ 528.27179 213.8
[M]- 528.27289 213.8
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

No patent data available for this compound.