CID 16680368

Tubocapsenolide g

Structural Information

Molecular Formula
C28H37ClO6
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)Cl)O)C)C
InChI
InChI=1S/C28H37ClO6/c1-13-10-20(35-25(33)14(13)2)15(3)26(4)18-6-7-19-16(17(18)12-24(26)32)11-21(29)28(34)23(31)9-8-22(30)27(19,28)5/h8-9,15-16,19-21,23-24,31-32,34H,6-7,10-12H2,1-5H3/t15-,16+,19+,20-,21+,23+,24-,26+,27+,28+/m1/s1
InChIKey
QYTOJLJPAFMAQT-JXTAMJOQSA-N
Compound name
(2R)-2-[(1S)-1-[(4S,5R,6S,8R,9S,10R,16R,17S)-6-chloro-4,5,16-trihydroxy-10,17-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

504.22787 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.23515 217.1
[M+Na]+ 527.21709 224.6
[M-H]- 503.22059 221.9
[M+NH4]+ 522.26169 232.7
[M+K]+ 543.19103 219.3
[M+H-H2O]+ 487.22513 212.7
[M+HCOO]- 549.22607 214.8
[M+CH3COO]- 563.24172 241.2
[M+Na-2H]- 525.20254 212.9
[M]+ 504.22732 216.4
[M]- 504.22842 216.4
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.