CID 484566

Ac-dif-ile-cha-cys-oh

Structural Information

Molecular Formula
C35H48N4O6S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](C(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)C
InChI
InChI=1S/C35H48N4O6S/c1-4-22(2)30(33(42)37-27(20-24-14-8-5-9-15-24)32(41)38-28(21-46)35(44)45)39-34(43)31(36-23(3)40)29(25-16-10-6-11-17-25)26-18-12-7-13-19-26/h6-7,10-13,16-19,22,24,27-31,46H,4-5,8-9,14-15,20-21H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,39,43)(H,44,45)/t22-,27-,28-,30-,31-/m0/s1
InChIKey
IIYOAVWUFJFCOP-ZGBIVSRGSA-N
Compound name
(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

652.32947 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.33675 251.5
[M+Na]+ 675.31869 239.9
[M-H]- 651.32219 254.0
[M+NH4]+ 670.36329 247.3
[M+K]+ 691.29263 240.4
[M+H-H2O]+ 635.32673 241.2
[M+HCOO]- 697.32767 254.4
[M+CH3COO]- 711.34332 277.9
[M+Na-2H]- 673.30414 241.0
[M]+ 652.32892 247.1
[M]- 652.33002 247.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.