CID 72941742

Kerastim s

Structural Information

Molecular Formula
C14H20N2O10S2
SMILES
C(CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)CCC(=O)O)C(=O)O
InChI
InChI=1S/C14H20N2O10S2/c17-9(1-3-11(19)20)15-7(13(23)24)5-27-28-6-8(14(25)26)16-10(18)2-4-12(21)22/h7-8H,1-6H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)/t7-,8-/m0/s1
InChIKey
RGTPNKFBKQXTTB-YUMQZZPRSA-N
Compound name
4-[[(1R)-1-carboxy-2-[[(2R)-2-carboxy-2-(3-carboxypropanoylamino)ethyl]disulfanyl]ethyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

440.05594 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.06322 211.9
[M+Na]+ 463.04516 215.9
[M-H]- 439.04866 213.8
[M+NH4]+ 458.08976 215.5
[M+K]+ 479.01910 210.8
[M+H-H2O]+ 423.05320 184.4
[M+HCOO]- 485.05414 201.4
[M+CH3COO]- 499.06979 222.5
[M+Na-2H]- 461.03061 185.3
[M]+ 440.05539 206.6
[M]- 440.05649 206.6
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.