CID 76961572

Cinoxolone

Structural Information

Molecular Formula
C41H56O5
SMILES
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)OCC=CC6=CC=CC=C6)C)C)C)C
InChI
InChI=1S/C41H56O5/c1-27(42)46-33-17-18-39(6)32(36(33,2)3)16-19-41(8)34(39)31(43)25-29-30-26-38(5,21-20-37(30,4)22-23-40(29,41)7)35(44)45-24-12-15-28-13-10-9-11-14-28/h9-15,25,30,32-34H,16-24,26H2,1-8H3/t30-,32-,33-,34+,37+,38-,39-,40+,41+/m0/s1
InChIKey
QTPSNPBHOMYPHQ-DNZQTCPLSA-N
Compound name
3-phenylprop-2-enyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.4128 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.42008 249.4
[M+Na]+ 651.40202 252.3
[M-H]- 627.40552 253.8
[M+NH4]+ 646.44662 264.8
[M+K]+ 667.37596 247.1
[M+H-H2O]+ 611.41006 234.8
[M+HCOO]- 673.41100 246.7
[M+CH3COO]- 687.42665 267.9
[M+Na-2H]- 649.38747 245.8
[M]+ 628.41225 245.5
[M]- 628.41335 245.5
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.