CID 181183

Cucurbitacin iia

Structural Information

Molecular Formula
C32H50O8
SMILES
CC(=O)OC(C)(C)CCC(=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@@H]([C@H](C4(C)C)O)O)C)C)C)O)O
InChI
InChI=1S/C32H50O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25-26,34-35,38-39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1
InChIKey
LKYNAQSYQLFTCM-GYXNDICUSA-N
Compound name
[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

41
Patents

562.3506 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.35788 229.7
[M+Na]+ 585.33982 233.1
[M-H]- 561.34332 227.7
[M+NH4]+ 580.38442 244.3
[M+K]+ 601.31376 231.0
[M+H-H2O]+ 545.34786 229.7
[M+HCOO]- 607.34880 225.9
[M+CH3COO]- 621.36445 251.9
[M+Na-2H]- 583.32527 230.2
[M]+ 562.35005 230.6
[M]- 562.35115 230.6
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.