CID 56926117

Withalongolide f

Structural Information

Molecular Formula
C27H36O4
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=C5)C)C)CO
InChI
InChI=1S/C27H36O4/c1-15-13-23(31-25(30)19(15)14-28)16(2)20-8-9-21-18-7-5-17-6-10-24(29)27(17,4)22(18)11-12-26(20,21)3/h5-6,10,16,18,20-23,28H,7-9,11-14H2,1-4H3/t16-,18-,20+,21-,22-,23+,26+,27-/m0/s1
InChIKey
IBYXDWNHLOGYIN-OSVRZWSTSA-N
Compound name
(2R)-2-[(1S)-1-[(3aR,3bS,5aS,6R,8aS,8bS)-3a,5a-dimethyl-3-oxo-4,5,6,7,8,8a,8b,9-octahydro-3bH-indeno[5,4-e]inden-6-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

424.26135 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.26863 205.5
[M+Na]+ 447.25057 211.0
[M-H]- 423.25407 212.7
[M+NH4]+ 442.29517 224.1
[M+K]+ 463.22451 205.6
[M+H-H2O]+ 407.25861 200.1
[M+HCOO]- 469.25955 213.0
[M+CH3COO]- 483.27520 213.3
[M+Na-2H]- 445.23602 199.9
[M]+ 424.26080 202.5
[M]- 424.26190 202.5
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

patents stripe