CID 16679812

Tubocapsenolide a

Structural Information

Molecular Formula
C28H36O6
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@@]2([C@@H](CC3=C2CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)O)C)C
InChI
InChI=1S/C28H36O6/c1-13-10-20(33-25(32)14(13)2)15(3)26(4)18-6-7-19-17(16(18)11-23(26)31)12-24-28(34-24)22(30)9-8-21(29)27(19,28)5/h8-9,15,17,19-20,22-24,30-31H,6-7,10-12H2,1-5H3/t15-,17+,19+,20-,22+,23-,24-,26+,27+,28-/m1/s1
InChIKey
ZZCMFFGGLCGPHY-RODDKVAYSA-N
Compound name
(1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

2
Patents

468.2512 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.25848 206.2
[M+Na]+ 491.24042 214.4
[M-H]- 467.24392 214.4
[M+NH4]+ 486.28502 217.2
[M+K]+ 507.21436 212.6
[M+H-H2O]+ 451.24846 201.2
[M+HCOO]- 513.24940 207.0
[M+CH3COO]- 527.26505 213.4
[M+Na-2H]- 489.22587 204.6
[M]+ 468.25065 209.3
[M]- 468.25175 209.3
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