CID 49770533

Colossolactone vii

Structural Information

Molecular Formula
C33H50O7
SMILES
CC1=CC[C@@H](OC1=O)[C@@H](C)C2CC[C@@]3([C@@]2(CCC4=C3CC[C@H]([C@@]4(CCC(=O)OC)COC(=O)C)C(C)(C)O)C)C
InChI
InChI=1S/C33H50O7/c1-20-9-11-26(40-29(20)36)21(2)23-13-16-32(7)24-10-12-27(30(4,5)37)33(19-39-22(3)34,18-15-28(35)38-8)25(24)14-17-31(23,32)6/h9,21,23,26-27,37H,10-19H2,1-8H3/t21-,23?,26+,27-,31+,32-,33-/m0/s1
InChIKey
YIMPDIICGCPBOQ-BDZANIHZSA-N
Compound name
methyl 3-[(3aR,6R,7R,9bR)-6-(acetyloxymethyl)-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.35565 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.36293 233.2
[M+Na]+ 581.34487 234.6
[M-H]- 557.34837 237.7
[M+NH4]+ 576.38947 245.1
[M+K]+ 597.31881 233.8
[M+H-H2O]+ 541.35291 228.7
[M+HCOO]- 603.35385 235.3
[M+CH3COO]- 617.36950 254.3
[M+Na-2H]- 579.33032 229.0
[M]+ 558.35510 235.2
[M]- 558.35620 235.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.