CID 171119974

Cucurbitacin c3

Structural Information

Molecular Formula
C34H54O9
SMILES
CCO[C@H](CC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)CO)C)C)O)O)C(C)(C)OC(=O)C
InChI
InChI=1S/C34H54O9/c1-10-42-27(30(5,6)43-19(2)36)15-25(39)33(9,41)28-22(37)16-31(7)23-13-11-20-21(12-14-24(38)29(20,3)4)34(23,18-35)26(40)17-32(28,31)8/h11,21-24,27-28,35,37-38,41H,10,12-18H2,1-9H3/t21-,22-,23+,24+,27-,28+,31+,32-,33+,34+/m1/s1
InChIKey
CZXKYBFPVQUECF-XMMRPQHUSA-N
Compound name
[(3R,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-ethoxy-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.3768 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.38408 239.8
[M+Na]+ 629.36602 240.8
[M-H]- 605.36952 236.8
[M+NH4]+ 624.41062 252.0
[M+K]+ 645.33996 240.1
[M+H-H2O]+ 589.37406 239.7
[M+HCOO]- 651.37500 234.5
[M+CH3COO]- 665.39065 259.0
[M+Na-2H]- 627.35147 239.6
[M]+ 606.37625 241.7
[M]- 606.37735 241.7
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.