CID 7567549

138182-20-4

Structural Information

Molecular Formula
C14H14ClNO7
SMILES
C1=CC2=C(C=C1Cl)NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C14H14ClNO7/c15-5-1-2-6-7(3-5)16-4-8(6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14,16-19H,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
InChIKey
UFBPRKNLSYGHJJ-BYNIDDHOSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

165
Patents

343.04587 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.05315 169.9
[M+Na]+ 366.03509 178.6
[M-H]- 342.03859 171.5
[M+NH4]+ 361.07969 181.2
[M+K]+ 382.00903 174.6
[M+H-H2O]+ 326.04313 164.9
[M+HCOO]- 388.04407 178.0
[M+CH3COO]- 402.05972 198.8
[M+Na-2H]- 364.02054 170.1
[M]+ 343.04532 171.4
[M]- 343.04642 171.4
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

patents stripe