CID 476354

(2s)-1-[2-[[2-[(2s)-2-carboxypiperidine-1-carbonyl]phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid

Structural Information

Molecular Formula
C26H28N2O6S2
SMILES
C1CCN([C@@H](C1)C(=O)O)C(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)N4CCCC[C@H]4C(=O)O
InChI
InChI=1S/C26H28N2O6S2/c29-23(27-15-7-5-11-19(27)25(31)32)17-9-1-3-13-21(17)35-36-22-14-4-2-10-18(22)24(30)28-16-8-6-12-20(28)26(33)34/h1-4,9-10,13-14,19-20H,5-8,11-12,15-16H2,(H,31,32)(H,33,34)/t19-,20-/m0/s1
InChIKey
FJYWCFXEIDXLTC-PMACEKPBSA-N
Compound name
(2S)-1-[2-[[2-[(2S)-2-carboxypiperidine-1-carbonyl]phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

528.13885 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.14613 215.7
[M+Na]+ 551.12807 214.5
[M-H]- 527.13157 219.6
[M+NH4]+ 546.17267 216.0
[M+K]+ 567.10201 208.8
[M+H-H2O]+ 511.13611 206.3
[M+HCOO]- 573.13705 212.7
[M+CH3COO]- 587.15270 237.0
[M+Na-2H]- 549.11352 209.5
[M]+ 528.13830 211.0
[M]- 528.13940 211.1
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.