CID 25265786

Kuguacin s

Structural Information

Molecular Formula
C30H44O4
SMILES
C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3(C2C(=O)C=C4C3CCC(=O)C4(C)C)C=O)C)C
InChI
InChI=1S/C30H44O4/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/h8,13,17-21,25,34H,9-12,14-16H2,1-7H3/b13-8+/t19-,20-,21?,25?,28-,29+,30-/m1/s1
InChIKey
HDXSEJMHFIDKAU-YGXZAGJDSA-N
Compound name
(9R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-3,7-dioxo-2,8,10,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.32397 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.33125 213.9
[M+Na]+ 491.31319 219.2
[M-H]- 467.31669 216.0
[M+NH4]+ 486.35779 234.2
[M+K]+ 507.28713 212.8
[M+H-H2O]+ 451.32123 209.4
[M+HCOO]- 513.32217 217.7
[M+CH3COO]- 527.33782 238.4
[M+Na-2H]- 489.29864 212.7
[M]+ 468.32342 211.9
[M]- 468.32452 211.9
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.