CID 492450

Suc-asp-glu-phe(2-me)-gly(phe)-leu-hept-nh2

Structural Information

Molecular Formula
C47H64N8O15
SMILES
CCCC[C@@H](C(=O)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@](C)(CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C47H64N8O15/c1-5-6-17-30(40(64)41(48)65)52-42(66)32(22-27(2)3)54-43(67)33(23-28-13-9-7-10-14-28)51-36(57)26-49-46(70)47(4,25-29-15-11-8-12-16-29)55-45(69)31(18-20-37(58)59)53-44(68)34(24-39(62)63)50-35(56)19-21-38(60)61/h7-16,27,30-34H,5-6,17-26H2,1-4H3,(H2,48,65)(H,49,70)(H,50,56)(H,51,57)(H,52,66)(H,53,68)(H,54,67)(H,55,69)(H,58,59)(H,60,61)(H,62,63)/t30-,31-,32-,33-,34-,47-/m0/s1
InChIKey
DLRFJCJTLWGWDL-VKJGUPQSSA-N
Compound name
(4S)-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

980.4491 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.45638 295.4
[M+Na]+ 1003.4383 289.7
[M-H]- 979.44182 303.4
[M+NH4]+ 998.48292 297.0
[M+K]+ 1019.4123 285.0
[M+H-H2O]+ 963.44636 270.0
[M+HCOO]- 1025.4473 296.8
[M+CH3COO]- 1039.4630 298.7
[M+Na-2H]- 1001.4238 336.9
[M]+ 980.44855 330.6
[M]- 980.44965 330.6
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.