CID 476333

(2s)-2-[[2-[[2-[[(1s)-1-carboxy-3,3-dimethyl-butyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4,4-dimethyl-pentanoic acid

Structural Information

Molecular Formula
C28H36N2O6S2
SMILES
CC(C)(C)C[C@@H](C(=O)O)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](CC(C)(C)C)C(=O)O
InChI
InChI=1S/C28H36N2O6S2/c1-27(2,3)15-19(25(33)34)29-23(31)17-11-7-9-13-21(17)37-38-22-14-10-8-12-18(22)24(32)30-20(26(35)36)16-28(4,5)6/h7-14,19-20H,15-16H2,1-6H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/t19-,20-/m0/s1
InChIKey
ZWMCAGACIQRZPR-PMACEKPBSA-N
Compound name
(2S)-2-[[2-[[2-[[(1S)-1-carboxy-3,3-dimethylbutyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4,4-dimethylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.2015 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.20878 229.3
[M+Na]+ 583.19072 226.3
[M-H]- 559.19422 229.7
[M+NH4]+ 578.23532 230.9
[M+K]+ 599.16466 222.4
[M+H-H2O]+ 543.19876 220.8
[M+HCOO]- 605.19970 229.9
[M+CH3COO]- 619.21535 250.9
[M+Na-2H]- 581.17617 225.5
[M]+ 560.20095 232.3
[M]- 560.20205 232.3
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.