CID 6320481

Chembl434294

Structural Information

Molecular Formula
C41H64N10O13
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)N
InChI
InChI=1S/C41H64N10O13/c1-19(2)14-28(41(63)64)49-38(60)27(17-31(54)55)47-37(59)26(16-29(43)52)48-39(61)32(20(3)4)51-40(62)33(21(5)6)50-35(57)23(8)45-30(53)18-44-34(56)22(7)46-36(58)25(42)15-24-12-10-9-11-13-24/h9-13,19-23,25-28,32-33H,14-18,42H2,1-8H3,(H2,43,52)(H,44,56)(H,45,53)(H,46,58)(H,47,59)(H,48,61)(H,49,60)(H,50,57)(H,51,62)(H,54,55)(H,63,64)/t22-,23-,25-,26-,27-,28-,32-,33-/m0/s1
InChIKey
CBPQNXTYHJJPGI-UZEWJKLQSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

904.46545 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.47273 299.5
[M+Na]+ 927.45467 291.0
[M-H]- 903.45817 307.8
[M+NH4]+ 922.49927 300.6
[M+K]+ 943.42861 289.2
[M+H-H2O]+ 887.46271 274.9
[M+HCOO]- 949.46365 300.1
[M+CH3COO]- 963.47930 301.8
[M+Na-2H]- 925.44012 344.0
[M]+ 904.46490 337.2
[M]- 904.46600 337.2
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.