CID 476755

Afvlfeef

Structural Information

Molecular Formula
C51H68N8O13
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)N
InChI
InChI=1S/C51H68N8O13/c1-29(2)25-37(57-50(70)43(30(3)4)59-49(69)39(55-44(64)31(5)52)27-33-17-11-7-12-18-33)47(67)56-38(26-32-15-9-6-10-16-32)48(68)54-35(21-23-41(60)61)45(65)53-36(22-24-42(62)63)46(66)58-40(51(71)72)28-34-19-13-8-14-20-34/h6-20,29-31,35-40,43H,21-28,52H2,1-5H3,(H,53,65)(H,54,68)(H,55,64)(H,56,67)(H,57,70)(H,58,66)(H,59,69)(H,60,61)(H,62,63)(H,71,72)/t31-,35-,36-,37-,38-,39-,40-,43-/m0/s1
InChIKey
JOHGZIVYYLZWDY-TXQGSYTESA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1000.4906 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1001.4979 313.3
[M+Na]+ 1023.4798 309.2
[M-H]- 999.48332 323.0
[M+NH4]+ 1018.5244 316.1
[M+K]+ 1039.4538 303.9
[M+H-H2O]+ 983.48786 286.4
[M+HCOO]- 1045.4888 315.4
[M+CH3COO]- 1059.5045 316.9
[M+Na-2H]- 1021.4653 355.5
[M]+ 1000.4901 358.1
[M]- 1000.4911 358.1
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.