CID 3010518

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

Structural Information

Molecular Formula
C40H44N4O8S
SMILES
CSCC[C@H](C(=O)O)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/C40H44N4O8S/c1-53-22-21-32(39(49)50)41-36(46)34(25-29-17-19-31(45)20-18-29)42-37(47)33(23-27-11-5-2-6-12-27)43-38(48)35(24-28-13-7-3-8-14-28)44-40(51)52-26-30-15-9-4-10-16-30/h2-20,32-35,45H,21-26H2,1H3,(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,49,50)/t32-,33-,34-,35+/m1/s1
InChIKey
LWZKLCFLUDPNBG-YSIHQZDESA-N
Compound name
(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

740.28796 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.29524 265.8
[M+Na]+ 763.27718 255.5
[M-H]- 739.28068 270.8
[M+NH4]+ 758.32178 257.0
[M+K]+ 779.25112 255.3
[M+H-H2O]+ 723.28522 253.2
[M+HCOO]- 785.28616 273.0
[M+CH3COO]- 799.30181 287.6
[M+Na-2H]- 761.26263 260.7
[M]+ 740.28741 266.1
[M]- 740.28851 266.1
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.