CID 157009845

Kuguacin a

Structural Information

Molecular Formula
C30H46O4
SMILES
CC(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-YPCDWISISA-N
Compound name
(3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(E)-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

0
Patents

470.3396 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 216.5
[M+Na]+ 493.32882 221.2
[M-H]- 469.33232 217.3
[M+NH4]+ 488.37342 236.2
[M+K]+ 509.30276 214.7
[M+H-H2O]+ 453.33686 212.5
[M+HCOO]- 515.33780 218.6
[M+CH3COO]- 529.35345 237.0
[M+Na-2H]- 491.31427 214.9
[M]+ 470.33905 213.6
[M]- 470.34015 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.