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

3
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

patents stripe