CID 16122580

N-[(6-butoxynaphthalen-2-yl)sulfonyl]-d-glutamic acid

Structural Information

Molecular Formula
C19H23NO7S
SMILES
CCCCOC1=CC2=C(C=C1)C=C(C=C2)S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1
InChIKey
UAGYXJBYAFGRFR-QGZVFWFLSA-N
Compound name
(2R)-2-[(6-butoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

409.11954 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.12682 191.2
[M+Na]+ 432.10876 194.3
[M-H]- 408.11226 191.6
[M+NH4]+ 427.15336 200.6
[M+K]+ 448.08270 191.2
[M+H-H2O]+ 392.11680 184.0
[M+HCOO]- 454.11774 202.3
[M+CH3COO]- 468.13339 219.9
[M+Na-2H]- 430.09421 192.4
[M]+ 409.11899 196.8
[M]- 409.12009 196.8
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.