CID 441820

Cucurbitacin l

Structural Information

Molecular Formula
C30H44O7
SMILES
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O
InChI
InChI=1S/C30H44O7/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/h9,13,17,19-20,23,31-32,36-37H,10-12,14-15H2,1-8H3/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1
InChIKey
PIGAXYFCLPQWOD-ILFSFOJUSA-N
Compound name
(8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

39
Patents

516.3087 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.31598 220.4
[M+Na]+ 539.29792 226.2
[M-H]- 515.30142 219.5
[M+NH4]+ 534.34252 237.2
[M+K]+ 555.27186 222.5
[M+H-H2O]+ 499.30596 219.6
[M+HCOO]- 561.30690 219.6
[M+CH3COO]- 575.32255 243.3
[M+Na-2H]- 537.28337 222.6
[M]+ 516.30815 221.1
[M]- 516.30925 221.1
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