CID 476370

(4s)-4-[[2-[[2-[[(1s)-4-hydroxy-4-oxo-1-propyl-butyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]heptanoic acid

Structural Information

Molecular Formula
C28H36N2O6S2
SMILES
CCC[C@@H](CCC(=O)O)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](CCC)CCC(=O)O
InChI
InChI=1S/C28H36N2O6S2/c1-3-9-19(15-17-25(31)32)29-27(35)21-11-5-7-13-23(21)37-38-24-14-8-6-12-22(24)28(36)30-20(10-4-2)16-18-26(33)34/h5-8,11-14,19-20H,3-4,9-10,15-18H2,1-2H3,(H,29,35)(H,30,36)(H,31,32)(H,33,34)/t19-,20-/m0/s1
InChIKey
XBYPHOOUFUDMEZ-PMACEKPBSA-N
Compound name
(4S)-4-[[2-[[2-[[(3S)-1-carboxyhexan-3-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.2015 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.20878 231.5
[M+Na]+ 583.19072 228.0
[M-H]- 559.19422 231.5
[M+NH4]+ 578.23532 232.7
[M+K]+ 599.16466 222.3
[M+H-H2O]+ 543.19876 221.6
[M+HCOO]- 605.19970 234.7
[M+CH3COO]- 619.21535 251.4
[M+Na-2H]- 581.17617 224.5
[M]+ 560.20095 235.5
[M]- 560.20205 235.5
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.