CID 87057558

Chebi:155854

Structural Information

Molecular Formula
C30H43NO5
SMILES
CC[C@H](C/C(=C/C(=C/C)/C)/C)[C@@H](C/C=C/C=C/[C@H](CCC/C=C(\C)/C(=C\1/C(=O)C(=C)NC1=O)/O)O)O
InChI
InChI=1S/C30H43NO5/c1-7-20(3)18-21(4)19-24(8-2)26(33)17-11-9-10-15-25(32)16-13-12-14-22(5)28(34)27-29(35)23(6)31-30(27)36/h7,9-11,14-15,18,24-26,32-34H,6,8,12-13,16-17,19H2,1-5H3,(H,31,36)/b11-9+,15-10+,20-7+,21-18+,22-14+,28-27+/t24-,25-,26-/m1/s1
InChIKey
XIAIDACADIOIKY-XJGVVRAUSA-N
Compound name
(3E)-3-[(2E,7S,8E,10E,13R,14R,16E,18E)-14-ethyl-1,7,13-trihydroxy-2,16,18-trimethylicosa-2,8,10,16,18-pentaenylidene]-5-methylidenepyrrolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

497.31412 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.32140 228.3
[M+Na]+ 520.30334 226.7
[M-H]- 496.30684 214.7
[M+NH4]+ 515.34794 219.5
[M+K]+ 536.27728 218.8
[M+H-H2O]+ 480.31138 222.3
[M+HCOO]- 542.31232 214.6
[M+CH3COO]- 556.32797 236.9
[M+Na-2H]- 518.28879 210.8
[M]+ 497.31357 209.5
[M]- 497.31467 209.5
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

No patent data available for this compound.