CID 6473862

15-oxocucurbitacin f

Structural Information

Molecular Formula
C30H44O8
SMILES
C[C@]12CC(=O)[C@@]3([C@H]([C@@]1(C(=O)[C@H](C2[C@](C)(C(=O)/C=C/C(C)(C)O)O)O)C)CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C
InChI
InChI=1S/C30H44O8/c1-25(2,37)12-11-19(32)30(8,38)22-21(34)24(36)29(7)18-10-9-15-16(13-17(31)23(35)26(15,3)4)28(18,6)20(33)14-27(22,29)5/h9,11-12,16-18,21-23,31,34-35,37-38H,10,13-14H2,1-8H3/b12-11+/t16-,17+,18-,21+,22?,23-,27-,28+,29-,30+/m1/s1
InChIKey
UGRYXCKXFRMPOI-VYDLIQPASA-N
Compound name
(2S,3S,8R,9S,10R,13R,14S,16S)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.3036 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.31088 221.8
[M+Na]+ 555.29282 227.0
[M-H]- 531.29632 219.2
[M+NH4]+ 550.33742 237.2
[M+K]+ 571.26676 223.4
[M+H-H2O]+ 515.30086 222.3
[M+HCOO]- 577.30180 218.2
[M+CH3COO]- 591.31745 244.7
[M+Na-2H]- 553.27827 223.3
[M]+ 532.30305 220.7
[M]- 532.30415 220.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.