CID 476351

(2s)-4-amino-2-[[2-[[2-[[(1s)-3-amino-1-carboxy-3-oxo-propyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C22H22N4O8S2
SMILES
C1=CC=C(C(=C1)C(=O)N[C@@H](CC(=O)N)C(=O)O)SSC2=CC=CC=C2C(=O)N[C@@H](CC(=O)N)C(=O)O
InChI
InChI=1S/C22H22N4O8S2/c23-17(27)9-13(21(31)32)25-19(29)11-5-1-3-7-15(11)35-36-16-8-4-2-6-12(16)20(30)26-14(22(33)34)10-18(24)28/h1-8,13-14H,9-10H2,(H2,23,27)(H2,24,28)(H,25,29)(H,26,30)(H,31,32)(H,33,34)/t13-,14-/m0/s1
InChIKey
IHQJXDZMANELLO-KBPBESRZSA-N
Compound name
(2S)-4-amino-2-[[2-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

534.0879 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.09518 216.8
[M+Na]+ 557.07712 212.8
[M-H]- 533.08062 216.3
[M+NH4]+ 552.12172 216.9
[M+K]+ 573.05106 210.1
[M+H-H2O]+ 517.08516 207.1
[M+HCOO]- 579.08610 221.1
[M+CH3COO]- 593.10175 250.5
[M+Na-2H]- 555.06257 211.6
[M]+ 534.08735 215.6
[M]- 534.08845 215.6
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.