CID 3010517

Z-phe-d-phe-d-tyr-d-met-och3

Structural Information

Molecular Formula
C41H46N4O8S
SMILES
COC(=O)[C@@H](CCSC)NC(=O)[C@@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C41H46N4O8S/c1-52-40(50)33(22-23-54-2)42-37(47)35(26-30-18-20-32(46)21-19-30)43-38(48)34(24-28-12-6-3-7-13-28)44-39(49)36(25-29-14-8-4-9-15-29)45-41(51)53-27-31-16-10-5-11-17-31/h3-21,33-36,46H,22-27H2,1-2H3,(H,42,47)(H,43,48)(H,44,49)(H,45,51)/t33-,34-,35-,36+/m1/s1
InChIKey
GHJVAOKWTHHSKN-ACYSOYCRSA-N
Compound name
methyl (2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

754.30365 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.31093 271.8
[M+Na]+ 777.29287 261.6
[M-H]- 753.29637 277.9
[M+NH4]+ 772.33747 263.1
[M+K]+ 793.26681 261.7
[M+H-H2O]+ 737.30091 258.6
[M+HCOO]- 799.30185 280.0
[M+CH3COO]- 813.31750 291.2
[M+Na-2H]- 775.27832 266.4
[M]+ 754.30310 273.9
[M]- 754.30420 273.9
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.