CID 5281320

Cucurbitacin f

Structural Information

Molecular Formula
C30H46O7
SMILES
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O
InChI
InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1
InChIKey
AOHIGMQGPFTKQX-QZPKXHNASA-N
Compound name
(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

77
Patents

518.32434 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.331616 222.7
[M+Na]+ 541.313558 227.2
[M-H]- 517.317064 219.9
[M+NH4]+ 536.358163 238.7
[M+K]+ 557.287498 223.1
[M+H-H2O]+ 501.321600 222.6
[M+HCOO]- 563.322541 218.9
[M+CH3COO]- 577.338191 241.4
[M+Na-2H]- 539.299006 223.7
[M]+ 518.32379142 220.3
[M]- 518.32488858 220.3
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