CID 3045333

2-[2-[(5-carboxy-5-formamidopentyl)amino]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Structural Information

Molecular Formula
C23H32N4O7S
SMILES
CC1(C(NC(S1)C(C(=O)NCCCCC(C(=O)O)NC=O)NC(=O)CC2=CC=CC=C2)C(=O)O)C
InChI
InChI=1S/C23H32N4O7S/c1-23(2)18(22(33)34)27-20(35-23)17(26-16(29)12-14-8-4-3-5-9-14)19(30)24-11-7-6-10-15(21(31)32)25-13-28/h3-5,8-9,13,15,17-18,20,27H,6-7,10-12H2,1-2H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32)(H,33,34)
InChIKey
TXKNSNYUJUCKMI-UHFFFAOYSA-N
Compound name
2-[2-[(5-carboxy-5-formamidopentyl)amino]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

508.19916 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.20644 215.6
[M+Na]+ 531.18838 212.6
[M-H]- 507.19188 214.6
[M+NH4]+ 526.23298 220.4
[M+K]+ 547.16232 210.5
[M+H-H2O]+ 491.19642 208.4
[M+HCOO]- 553.19736 223.0
[M+CH3COO]- 567.21301 241.9
[M+Na-2H]- 529.17383 210.0
[M]+ 508.19861 214.8
[M]- 508.19971 214.8
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.