CID 24814302

Kuguacin a

Structural Information

Molecular Formula
C30H46O4
SMILES
C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2C(=O)C=C4[C@H]3CC[C@@H](C4(C)C)O)C=O)C)C
InChI
InChI=1S/C30H46O4/c1-19(9-8-13-26(2,3)34)20-12-14-29(7)25-23(32)17-22-21(10-11-24(33)27(22,4)5)30(25,18-31)16-15-28(20,29)6/h8,13,17-21,24-25,33-34H,9-12,14-16H2,1-7H3/b13-8+/t19-,20-,21-,24+,25+,28-,29+,30-/m1/s1
InChIKey
HJGYRKQQQWEVSH-XPWZOVIKSA-N
Compound name
(3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-oxo-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-9-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

470.3396 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.346876 216.5
[M+Na]+ 493.328818 221.2
[M-H]- 469.332324 217.3
[M+NH4]+ 488.373423 236.2
[M+K]+ 509.302758 214.7
[M+H-H2O]+ 453.336860 212.5
[M+HCOO]- 515.337801 218.6
[M+CH3COO]- 529.353451 237.0
[M+Na-2H]- 491.314266 214.9
[M]+ 470.33905142 213.6
[M]- 470.34014858 213.6
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.