CID 6447385

Cucurbitacine-x-glucoside

Structural Information

Molecular Formula
C36H52O11
SMILES
CC(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O)O
InChI
InChI=1S/C36H52O11/c1-17(2)9-12-24(39)36(8,45)29-20(38)14-33(5)23-11-10-18-19(35(23,7)25(40)15-34(29,33)6)13-21(30(44)32(18,3)4)46-31-28(43)27(42)26(41)22(16-37)47-31/h9-10,12-13,17,19-20,22-23,26-29,31,37-38,41-43,45H,11,14-16H2,1-8H3/b12-9+/t19-,20-,22-,23+,26-,27+,28-,29+,31-,33+,34-,35+,36+/m1/s1
InChIKey
VUWQDBVUAUCVJP-HNSCCJSDSA-N
Compound name
(8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-17-[(E,2R)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.35095 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.35823 240.9
[M+Na]+ 683.34017 246.1
[M-H]- 659.34367 239.8
[M+NH4]+ 678.38477 242.7
[M+K]+ 699.31411 236.8
[M+H-H2O]+ 643.34821 229.0
[M+HCOO]- 705.34915 244.6
[M+CH3COO]- 719.36480 270.5
[M+Na-2H]- 681.32562 261.4
[M]+ 660.35040 248.4
[M]- 660.35150 248.4
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.