CID 137553866

Chebi:143447

Structural Information

Molecular Formula
C25H28N2O9
SMILES
CC(CCC1=CC=CC=C1)N2C=CC3=CC(=C(C(=C32)C(=O)N)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI
InChI=1S/C25H28N2O9/c1-12(7-8-13-5-3-2-4-6-13)27-10-9-14-11-15(28)21(16(17(14)27)23(26)32)35-25-20(31)18(29)19(30)22(36-25)24(33)34/h2-6,9-12,18-20,22,25,28-31H,7-8H2,1H3,(H2,26,32)(H,33,34)/t12?,18-,19-,20+,22-,25?/m0/s1
InChIKey
VSZHKDAEFMNOJF-ZGXCYHSQSA-N
Compound name
(2S,3S,4S,5R)-6-[7-carbamoyl-5-hydroxy-1-(4-phenylbutan-2-yl)indol-6-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.17947 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.18675 217.6
[M+Na]+ 523.16869 225.3
[M+NH4]+ 518.21329 218.7
[M+K]+ 539.14263 226.6
[M-H]- 499.17219 219.2
[M+Na-2H]- 521.15414 216.6
[M]+ 500.17892 218.4
[M]- 500.18002 218.4
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.