CID 485569

Ac-asp-d-glu-leu-ile-beta-cyclohexylalanine-cys-pro-beta-cyclohexylalanine-asp-leu-nh2

Structural Information

Molecular Formula
C57H95N11O16S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C57H95N11O16S/c1-7-32(6)47(67-54(81)38(24-31(4)5)62-50(77)36(20-21-44(69)70)60-49(76)35(58)27-45(71)72)56(83)65-40(26-34-17-12-9-13-18-34)52(79)66-42(29-85)57(84)68-22-14-19-43(68)55(82)64-39(25-33-15-10-8-11-16-33)51(78)63-41(28-46(73)74)53(80)61-37(48(59)75)23-30(2)3/h30-43,47,85H,7-29,58H2,1-6H3,(H2,59,75)(H,60,76)(H,61,80)(H,62,77)(H,63,78)(H,64,82)(H,65,83)(H,66,79)(H,67,81)(H,69,70)(H,71,72)(H,73,74)/t32-,35-,36+,37-,38-,39-,40-,41-,42-,43-,47-/m0/s1
InChIKey
UQGOYIMOAGCAKL-CWSAGDOOSA-N
Compound name
(4R)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1221.6678 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1222.6751 342.6
[M+Na]+ 1244.6570 331.1
[M-H]- 1220.6605 351.5
[M+NH4]+ 1239.7016 342.1
[M+K]+ 1260.6310 332.5
[M+H-H2O]+ 1204.6651 314.6
[M+HCOO]- 1266.6660 340.3
[M+CH3COO]- 1280.6817 340.8
[M+Na-2H]- 1242.6425 385.2
[M]+ 1221.6673 371.7
[M]- 1221.6683 371.7
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.