CID 6434450

52717-89-2

Structural Information

Molecular Formula
C31H39NO7
SMILES
C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3C2(C(=O)CC([C@@](C1=O)(C)O)OC)C(=O)N[C@H]3CC4=CC=CC=C4)C)OC(=O)C
InChI
InChI=1S/C31H39NO7/c1-17-11-10-14-22-27(39-20(4)33)19(3)18(2)26-23(15-21-12-8-7-9-13-21)32-29(36)31(22,26)24(34)16-25(38-6)30(5,37)28(17)35/h7-10,12-14,17-18,22-23,25-27,37H,3,11,15-16H2,1-2,4-6H3,(H,32,36)/b14-10+/t17-,18+,22-,23-,25?,26-,27+,30+,31?/m0/s1
InChIKey
RKUARCKJVQZMKT-JLYIKPJNSA-N
Compound name
[(5R,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-5-hydroxy-4-methoxy-5,7,14-trimethyl-13-methylidene-2,6,18-trioxo-17-azatricyclo[9.7.0.01,15]octadec-9-en-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.27264 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.27992 224.7
[M+Na]+ 560.26186 229.8
[M-H]- 536.26536 226.9
[M+NH4]+ 555.30646 232.3
[M+K]+ 576.23580 225.8
[M+H-H2O]+ 520.26990 221.5
[M+HCOO]- 582.27084 230.5
[M+CH3COO]- 596.28649 244.8
[M+Na-2H]- 558.24731 216.6
[M]+ 537.27209 221.2
[M]- 537.27319 221.2
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.