CID 512522

Nh2-dif-glu-cha-cys-oh

Structural Information

Molecular Formula
C32H42N4O7S
SMILES
C1CCC(CC1)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C2=CC=CC=C2)C3=CC=CC=C3)N
InChI
InChI=1S/C32H42N4O7S/c33-28(27(21-12-6-2-7-13-21)22-14-8-3-9-15-22)31(41)34-23(16-17-26(37)38)29(39)35-24(18-20-10-4-1-5-11-20)30(40)36-25(19-44)32(42)43/h2-3,6-9,12-15,20,23-25,27-28,44H,1,4-5,10-11,16-19,33H2,(H,34,41)(H,35,39)(H,36,40)(H,37,38)(H,42,43)/t23-,24-,25-,28-/m0/s1
InChIKey
UFGPLHFOVFXAAA-MGDCHWCSSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.2774 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.28468 240.7
[M+Na]+ 649.26662 229.9
[M-H]- 625.27012 241.8
[M+NH4]+ 644.31122 236.5
[M+K]+ 665.24056 230.1
[M+H-H2O]+ 609.27466 230.6
[M+HCOO]- 671.27560 243.7
[M+CH3COO]- 685.29125 269.8
[M+Na-2H]- 647.25207 231.7
[M]+ 626.27685 234.6
[M]- 626.27795 234.6
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.