CID 102263598

Chembl3544593

Structural Information

Molecular Formula
C22H30N4O8S3
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NC(CSSCC(C(=O)O)N)C(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O)C
InChI
InChI=1S/C22H30N4O8S3/c1-22(2)16(21(33)34)26-18(37-22)15(25-14(27)8-11-6-4-3-5-7-11)17(28)24-13(20(31)32)10-36-35-9-12(23)19(29)30/h3-7,12-13,15-16,18,26H,8-10,23H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)(H,31,32)(H,33,34)/t12?,13?,15-,16+,18-/m1/s1
InChIKey
UGSJWQXVINJFOC-CBXQNYCLSA-N
Compound name
(2R,4S)-2-[(1R)-2-[[2-[(2-amino-2-carboxyethyl)disulfanyl]-1-carboxyethyl]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

0
Patents

574.12256 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.12984 217.2
[M+Na]+ 597.11178 211.0
[M-H]- 573.11528 211.3
[M+NH4]+ 592.15638 217.5
[M+K]+ 613.08572 207.0
[M+H-H2O]+ 557.11982 211.8
[M+HCOO]- 619.12076 209.5
[M+CH3COO]- 633.13641 247.9
[M+Na-2H]- 595.09723 213.9
[M]+ 574.12201 214.3
[M]- 574.12311 214.3
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.