CID 476371

(4s)-4-[[2-[[2-[[(1s)-1-(2-carboxyethyl)pentyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]octanoic acid

Structural Information

Molecular Formula
C30H40N2O6S2
SMILES
CCCC[C@@H](CCC(=O)O)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](CCCC)CCC(=O)O
InChI
InChI=1S/C30H40N2O6S2/c1-3-5-11-21(17-19-27(33)34)31-29(37)23-13-7-9-15-25(23)39-40-26-16-10-8-14-24(26)30(38)32-22(12-6-4-2)18-20-28(35)36/h7-10,13-16,21-22H,3-6,11-12,17-20H2,1-2H3,(H,31,37)(H,32,38)(H,33,34)(H,35,36)/t21-,22-/m0/s1
InChIKey
RVGIODZLQPWRHO-VXKWHMMOSA-N
Compound name
(4S)-4-[[2-[[2-[[(3S)-1-carboxyheptan-3-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.2328 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.24008 239.1
[M+Na]+ 611.22202 234.6
[M-H]- 587.22552 238.6
[M+NH4]+ 606.26662 239.2
[M+K]+ 627.19596 228.6
[M+H-H2O]+ 571.23006 228.9
[M+HCOO]- 633.23100 241.7
[M+CH3COO]- 647.24665 256.8
[M+Na-2H]- 609.20747 231.3
[M]+ 588.23225 243.7
[M]- 588.23335 243.7
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.