CID 3010520

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

Structural Information

Molecular Formula
C37H45N7O9S
SMILES
CSCC[C@H](C(=O)O)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/C37H45N7O9S/c1-54-21-19-29(35(48)49)41-32(45)28(18-11-20-39-36(38)44(51)52)40-33(46)30(22-25-12-5-2-6-13-25)42-34(47)31(23-26-14-7-3-8-15-26)43-37(50)53-24-27-16-9-4-10-17-27/h2-10,12-17,28-31H,11,18-24H2,1H3,(H2,38,39)(H,40,46)(H,41,45)(H,42,47)(H,43,50)(H,48,49)/t28-,29+,30-,31+/m0/s1
InChIKey
WKDQLIKZTUAIFI-XFBWMNOSSA-N
Compound name
(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-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

763.2999 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.30718 261.9
[M+Na]+ 786.28912 265.9
[M-H]- 762.29262 268.4
[M+NH4]+ 781.33372 267.9
[M+K]+ 802.26306 260.1
[M+H-H2O]+ 746.29716 242.3
[M+HCOO]- 808.29810 268.6
[M+CH3COO]- 822.31375 289.8
[M+Na-2H]- 784.27457 305.3
[M]+ 763.29935 320.4
[M]- 763.30045 320.4
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.