CID 156582629

Ganocasuarin b

Structural Information

Molecular Formula
C30H50O5
SMILES
C[C@H](CC/C=C(\C)/CO)[C@H]1C[C@@](C2=C3[C@@H](C[C@@H]4[C@@]([C@]3(CC[C@]12C)O)(CC[C@@H](C4(C)C)O)C)O)(C)O
InChI
InChI=1S/C30H50O5/c1-18(17-31)9-8-10-19(2)20-16-29(7,34)25-24-21(32)15-22-26(3,4)23(33)11-12-28(22,6)30(24,35)14-13-27(20,25)5/h9,19-23,31-35H,8,10-17H2,1-7H3/b18-9+/t19-,20-,21-,22+,23+,27-,28+,29-,30-/m1/s1
InChIKey
GQTPJOWTKSDIOQ-RYENBMNQSA-N
Compound name
(3S,5S,7R,9S,10S,13R,15R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,15-pentamethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene-3,7,9,15-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.3658 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.37308 220.8
[M+Na]+ 513.35502 225.3
[M-H]- 489.35852 218.0
[M+NH4]+ 508.39962 239.9
[M+K]+ 529.32896 219.0
[M+H-H2O]+ 473.36306 218.6
[M+HCOO]- 535.36400 218.7
[M+CH3COO]- 549.37965 236.1
[M+Na-2H]- 511.34047 217.2
[M]+ 490.36525 217.0
[M]- 490.36635 217.0
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.