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
2
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]+ 629.420076 249.4
[M+Na]+ 651.402018 252.3
[M-H]- 627.405524 253.8
[M+NH4]+ 646.446623 264.8
[M+K]+ 667.375958 247.1
[M+H-H2O]+ 611.410060 234.8
[M+HCOO]- 673.411001 246.7
[M+CH3COO]- 687.426651 267.9
[M+Na-2H]- 649.387466 245.8
[M]+ 628.41225142 245.5
[M]- 628.41334858 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.