CID 3010519

Z-d-phe-phe-arg(no2)-d-met-och3

Structural Information

Molecular Formula
C38H47N7O9S
SMILES
COC(=O)[C@@H](CCSC)NC(=O)[C@H](CCCN=C(N)[N+](=O)[O-])NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C38H47N7O9S/c1-53-36(49)30(20-22-55-2)42-33(46)29(19-12-21-40-37(39)45(51)52)41-34(47)31(23-26-13-6-3-7-14-26)43-35(48)32(24-27-15-8-4-9-16-27)44-38(50)54-25-28-17-10-5-11-18-28/h3-11,13-18,29-32H,12,19-25H2,1-2H3,(H2,39,40)(H,41,47)(H,42,46)(H,43,48)(H,44,50)/t29-,30+,31-,32+/m0/s1
InChIKey
AEFWWHHXVIBQTJ-MLMSKLGMSA-N
Compound name
methyl (2R)-2-[[(2S)-5-[[amino(nitro)methylidene]amino]-2-[[(2S)-3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

777.3156 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.32288 265.4
[M+Na]+ 800.30482 269.5
[M-H]- 776.30832 272.0
[M+NH4]+ 795.34942 271.5
[M+K]+ 816.27876 263.0
[M+H-H2O]+ 760.31286 245.8
[M+HCOO]- 822.31380 272.1
[M+CH3COO]- 836.32945 293.5
[M+Na-2H]- 798.29027 308.7
[M]+ 777.31505 324.2
[M]- 777.31615 324.2
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.