CID 479911

(+)-3.beta.,13-diacetoxymanool

Structural Information

Molecular Formula
C24H38O4
SMILES
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC(=C)[C@@H]2CC[C@](C)(C=C)OC(=O)C)C
InChI
InChI=1S/C24H38O4/c1-9-23(7,28-18(4)26)14-12-19-16(2)10-11-20-22(5,6)21(27-17(3)25)13-15-24(19,20)8/h9,19-21H,1-2,10-15H2,3-8H3/t19-,20-,21-,23-,24+/m0/s1
InChIKey
ARSUJKMOPFZNDI-CQHWMIAWSA-N
Compound name
[(2S,4aR,5S,8aR)-5-[(3R)-3-acetyloxy-3-methylpent-4-enyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.277 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.28428 192.6
[M+Na]+ 413.26622 196.4
[M-H]- 389.26972 195.0
[M+NH4]+ 408.31082 209.5
[M+K]+ 429.24016 193.7
[M+H-H2O]+ 373.27426 188.4
[M+HCOO]- 435.27520 202.6
[M+CH3COO]- 449.29085 225.3
[M+Na-2H]- 411.25167 191.0
[M]+ 390.27645 193.1
[M]- 390.27755 193.1
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.