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

3
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

patents stripe