CID 476353

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

Structural Information

Molecular Formula
C28H36N2O6S2
SMILES
CC(C)C[C@@H](C(=O)O)N(C)C(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N(C)[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C28H36N2O6S2/c1-17(2)15-21(27(33)34)29(5)25(31)19-11-7-9-13-23(19)37-38-24-14-10-8-12-20(24)26(32)30(6)22(28(35)36)16-18(3)4/h7-14,17-18,21-22H,15-16H2,1-6H3,(H,33,34)(H,35,36)/t21-,22-/m0/s1
InChIKey
LJQPJNOLSAUQPW-VXKWHMMOSA-N
Compound name
(2S)-2-[[2-[[2-[[(1S)-1-carboxy-3-methylbutyl]-methylcarbamoyl]phenyl]disulfanyl]benzoyl]-methylamino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.2015 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.20878 230.8
[M+Na]+ 583.19072 227.0
[M-H]- 559.19422 233.7
[M+NH4]+ 578.23532 233.1
[M+K]+ 599.16466 225.7
[M+H-H2O]+ 543.19876 221.5
[M+HCOO]- 605.19970 232.9
[M+CH3COO]- 619.21535 258.8
[M+Na-2H]- 581.17617 221.2
[M]+ 560.20095 236.5
[M]- 560.20205 236.5
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.