CID 86573857

Fvflm

Structural Information

Molecular Formula
C34H49N5O6S
SMILES
CC(C)C[C@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N
InChI
InChI=1S/C34H49N5O6S/c1-21(2)18-27(31(41)36-26(34(44)45)16-17-46-5)37-32(42)28(20-24-14-10-7-11-15-24)38-33(43)29(22(3)4)39-30(40)25(35)19-23-12-8-6-9-13-23/h6-15,21-22,25-29H,16-20,35H2,1-5H3,(H,36,41)(H,37,42)(H,38,43)(H,39,40)(H,44,45)/t25-,26-,27+,28-,29+/m0/s1
InChIKey
DZULWABHLAOJOY-WNJKUOTESA-N
Compound name
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

655.34033 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.34761 259.7
[M+Na]+ 678.32955 249.2
[M-H]- 654.33305 259.7
[M+NH4]+ 673.37415 249.0
[M+K]+ 694.30349 250.3
[M+H-H2O]+ 638.33759 248.9
[M+HCOO]- 700.33853 221.7
[M+CH3COO]- 714.35418 283.0
[M+Na-2H]- 676.31500 247.5
[M]+ 655.33978 258.8
[M]- 655.34088 258.8
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.