CID 129906379

(1r,3as,4s,5e,9e,12ar)-4-acetyl-1-hydroxy-1-isopropyl-3a,6,10-trimethyl-3,4,7,8,12,12a-hexahydro-2h-cyclopenta[11]annulen-11-one

Structural Information

Molecular Formula
C22H34O3
SMILES
C/C/1=C\[C@@H]([C@]2(CC[C@]([C@@H]2CC(=O)/C(=C/CC1)/C)(C(C)C)O)C)C(=O)C
InChI
InChI=1S/C22H34O3/c1-14(2)22(25)11-10-21(6)18(17(5)23)12-15(3)8-7-9-16(4)19(24)13-20(21)22/h9,12,14,18,20,25H,7-8,10-11,13H2,1-6H3/b15-12+,16-9+/t18-,20-,21-,22-/m1/s1
InChIKey
QDUJCRSRVALACZ-AASJJJBSSA-N
Compound name
(1R,3aS,4S,5E,9E,12aR)-4-acetyl-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.2508 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.25808 181.4
[M+Na]+ 369.24002 187.7
[M-H]- 345.24352 182.2
[M+NH4]+ 364.28462 198.9
[M+K]+ 385.21396 184.8
[M+H-H2O]+ 329.24806 181.2
[M+HCOO]- 391.24900 194.5
[M+CH3COO]- 405.26465 210.4
[M+Na-2H]- 367.22547 177.3
[M]+ 346.25025 178.0
[M]- 346.25135 178.0
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.