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]+ 575.129836 217.2
[M+Na]+ 597.111778 211.0
[M-H]- 573.115284 211.3
[M+NH4]+ 592.156383 217.5
[M+K]+ 613.085718 207.0
[M+H-H2O]+ 557.119820 211.8
[M+HCOO]- 619.120761 209.5
[M+CH3COO]- 633.136411 247.9
[M+Na-2H]- 595.097226 213.9
[M]+ 574.12201142 214.3
[M]- 574.12310858 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.