CID 68018655

Anwuweizic acid

Structural Information

Molecular Formula
C30H48O3
SMILES
C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
InChI
InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24-25,31H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,24+,25+,28-,29-,30+/m1/s1
InChIKey
KGELVXQPIUKGCO-SPPZYOJVSA-N
Compound name
(E,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

456.36035 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.367626 216.6
[M+Na]+ 479.349568 219.4
[M-H]- 455.353074 216.9
[M+NH4]+ 474.394173 236.5
[M+K]+ 495.323508 213.0
[M+H-H2O]+ 439.357610 211.8
[M+HCOO]- 501.358551 217.9
[M+CH3COO]- 515.374201 235.5
[M+Na-2H]- 477.335016 210.9
[M]+ 456.35980142 211.4
[M]- 456.36089858 211.4
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.