CID 16679813

Tubocapsenolide f

Structural Information

Molecular Formula
C28H38O7
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]([C@]5([C@@]4(C(=O)C=C[C@@H]5O)C)O)O)O)C)C
InChI
InChI=1S/C28H38O7/c1-13-10-20(35-25(33)14(13)2)15(3)26(4)18-6-7-19-17(16(18)11-23(26)31)12-24(32)28(34)22(30)9-8-21(29)27(19,28)5/h8-9,15,17,19-20,22-24,30-32,34H,6-7,10-12H2,1-5H3/t15-,17+,19+,20-,22+,23-,24+,26+,27+,28-/m1/s1
InChIKey
DLOSDWJCKFQGFI-GENQPQHJSA-N
Compound name
(2R)-4,5-dimethyl-2-[(1S)-1-[(4S,5S,6S,8R,9S,10R,16R,17S)-4,5,6,16-tetrahydroxy-10,17-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.26175 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.26903 215.1
[M+Na]+ 509.25097 221.0
[M-H]- 485.25447 218.5
[M+NH4]+ 504.29557 229.6
[M+K]+ 525.22491 217.3
[M+H-H2O]+ 469.25901 210.1
[M+HCOO]- 531.25995 215.3
[M+CH3COO]- 545.27560 238.6
[M+Na-2H]- 507.23642 211.3
[M]+ 486.26120 212.0
[M]- 486.26230 212.0
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.