CID 476403

(2s)-2-[[2-[[2-[[(1s)-3-amino-1-carbamoyl-3-oxo-propyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]butanediamide

Structural Information

Molecular Formula
C22H24N6O6S2
SMILES
C1=CC=C(C(=C1)C(=O)N[C@@H](CC(=O)N)C(=O)N)SSC2=CC=CC=C2C(=O)N[C@@H](CC(=O)N)C(=O)N
InChI
InChI=1S/C22H24N6O6S2/c23-17(29)9-13(19(25)31)27-21(33)11-5-1-3-7-15(11)35-36-16-8-4-2-6-12(16)22(34)28-14(20(26)32)10-18(24)30/h1-8,13-14H,9-10H2,(H2,23,29)(H2,24,30)(H2,25,31)(H2,26,32)(H,27,33)(H,28,34)/t13-,14-/m0/s1
InChIKey
PRYHYVCANWREFB-KBPBESRZSA-N
Compound name
(2S)-2-[[2-[[2-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.1199 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.12718 218.2
[M+Na]+ 555.10912 214.3
[M-H]- 531.11262 219.2
[M+NH4]+ 550.15372 218.9
[M+K]+ 571.08306 211.3
[M+H-H2O]+ 515.11716 207.5
[M+HCOO]- 577.11810 225.5
[M+CH3COO]- 591.13375 259.7
[M+Na-2H]- 553.09457 212.8
[M]+ 532.11935 214.4
[M]- 532.12045 214.4
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.