CID 22620814

68728-47-2

Structural Information

Molecular Formula
C16H21N3O6S
SMILES
CC1(C(NC(S1)C(C(=O)O)NC(=O)C(C2=CC=C(C=C2)O)N)C(=O)O)C
InChI
InChI=1S/C16H21N3O6S/c1-16(2)11(15(24)25)19-13(26-16)10(14(22)23)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,13,19-20H,17H2,1-2H3,(H,18,21)(H,22,23)(H,24,25)
InChIKey
LHHKJQFIKHAUIA-UHFFFAOYSA-N
Compound name
2-[[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-carboxymethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

383.1151 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.12238 185.0
[M+Na]+ 406.10432 186.6
[M-H]- 382.10782 183.9
[M+NH4]+ 401.14892 194.9
[M+K]+ 422.07826 184.0
[M+H-H2O]+ 366.11236 179.5
[M+HCOO]- 428.11330 191.9
[M+CH3COO]- 442.12895 214.0
[M+Na-2H]- 404.08977 179.5
[M]+ 383.11455 181.0
[M]- 383.11565 181.0
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.