CID 512528

Nh2-glu-dif-ile-cha-cys-oh

Structural Information

Molecular Formula
C38H53N5O8S
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@H](CCC(=O)O)N
InChI
InChI=1S/C38H53N5O8S/c1-3-23(2)32(36(48)40-28(21-24-13-7-4-8-14-24)35(47)41-29(22-52)38(50)51)42-37(49)33(43-34(46)27(39)19-20-30(44)45)31(25-15-9-5-10-16-25)26-17-11-6-12-18-26/h5-6,9-12,15-18,23-24,27-29,31-33,52H,3-4,7-8,13-14,19-22,39H2,1-2H3,(H,40,48)(H,41,47)(H,42,49)(H,43,46)(H,44,45)(H,50,51)/t23-,27-,28-,29-,32-,33-/m0/s1
InChIKey
YADDEUIEIMIVPW-MGGGBUFPSA-N
Compound name
(4S)-4-amino-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.3615 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.36878 266.6
[M+Na]+ 762.35072 269.2
[M-H]- 738.35422 271.8
[M+NH4]+ 757.39532 270.9
[M+K]+ 778.32466 262.2
[M+H-H2O]+ 722.35876 244.4
[M+HCOO]- 784.35970 271.5
[M+CH3COO]- 798.37535 294.4
[M+Na-2H]- 760.33617 302.1
[M]+ 739.36095 313.0
[M]- 739.36205 313.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.