CID 86577112

Acetyl-dihydroxy-isopropyl-dimethyl-[?]one

Structural Information

Molecular Formula
C23H32O4
SMILES
CC(C)C1=CC2=C(C[C@]3(CCCC(C3CC2)(C)C)O)C(=O)C(=C1O)C(=O)C
InChI
InChI=1S/C23H32O4/c1-13(2)16-11-15-7-8-18-22(4,5)9-6-10-23(18,27)12-17(15)21(26)19(14(3)24)20(16)25/h11,13,18,25,27H,6-10,12H2,1-5H3/t18?,23-/m0/s1
InChIKey
CZCNOWAZNPUCJO-IMMUGOHXSA-N
Compound name
(3S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.5.0.03,8]hexadeca-1(11),12,14-trien-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.23007 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.23735 185.6
[M+Na]+ 395.21929 191.9
[M-H]- 371.22279 190.9
[M+NH4]+ 390.26389 200.2
[M+K]+ 411.19323 191.6
[M+H-H2O]+ 355.22733 183.6
[M+HCOO]- 417.22827 194.6
[M+CH3COO]- 431.24392 223.2
[M+Na-2H]- 393.20474 184.3
[M]+ 372.22952 180.3
[M]- 372.23062 180.3
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.