CID 476330

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

Structural Information

Molecular Formula
C24H28N2O6S4
SMILES
CSCC[C@@H](C(=O)O)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](CCSC)C(=O)O
InChI
InChI=1S/C24H28N2O6S4/c1-33-13-11-17(23(29)30)25-21(27)15-7-3-5-9-19(15)35-36-20-10-6-4-8-16(20)22(28)26-18(24(31)32)12-14-34-2/h3-10,17-18H,11-14H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t17-,18-/m0/s1
InChIKey
PZSCJTYCZUXRQQ-ROUUACIJSA-N
Compound name
(2S)-2-[[2-[[2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.083 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.09028 221.9
[M+Na]+ 591.07222 218.4
[M-H]- 567.07572 218.9
[M+NH4]+ 586.11682 222.0
[M+K]+ 607.04616 208.2
[M+H-H2O]+ 551.08026 212.8
[M+HCOO]- 613.08120 214.4
[M+CH3COO]- 627.09685 247.0
[M+Na-2H]- 589.05767 220.3
[M]+ 568.08245 221.3
[M]- 568.08355 221.3
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.