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
2
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 215.0
[M+Na]+ 523.16869 218.2
[M-H]- 499.17219 218.7
[M+NH4]+ 518.21329 217.3
[M+K]+ 539.14263 216.9
[M+H-H2O]+ 483.17673 206.5
[M+HCOO]- 545.17767 223.5
[M+CH3COO]- 559.19332 239.2
[M+Na-2H]- 521.15414 209.0
[M]+ 500.17892 215.6
[M]- 500.18002 215.6
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.