CID 6483548

Schembl8089154

Structural Information

Molecular Formula
C26H30F2N2O6S2
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)C1=C(C=CC(=C1)F)SSC2=C(C=C(C=C2)F)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C26H30F2N2O6S2/c1-13(2)9-19(25(33)34)29-23(31)17-11-15(27)5-7-21(17)37-38-22-8-6-16(28)12-18(22)24(32)30-20(26(35)36)10-14(3)4/h5-8,11-14,19-20H,9-10H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/t19-,20-/m0/s1
InChIKey
VSYJBFNCHWTJJN-PMACEKPBSA-N
Compound name
(2S)-2-[[2-[[2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-4-fluorophenyl]disulfanyl]-5-fluorobenzoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

568.1513 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.15858 225.9
[M+Na]+ 591.14052 224.0
[M-H]- 567.14402 224.1
[M+NH4]+ 586.18512 227.0
[M+K]+ 607.11446 219.6
[M+H-H2O]+ 551.14856 215.4
[M+HCOO]- 613.14950 225.5
[M+CH3COO]- 627.16515 255.4
[M+Na-2H]- 589.12597 216.0
[M]+ 568.15075 227.2
[M]- 568.15185 227.2
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

patents stripe