CID 512994

Chembl121015

Structural Information

Molecular Formula
C34H52N6O10
SMILES
C[C@H](CC1=CC=CC=C1)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
InChI
InChI=1S/C34H52N6O10/c1-17(2)13-24(34(49)50)38-31(46)23(16-26(42)43)36-30(45)22(15-25(35)41)37-32(47)27(18(3)4)40-33(48)28(19(5)6)39-29(44)20(7)14-21-11-9-8-10-12-21/h8-12,17-20,22-24,27-28H,13-16H2,1-7H3,(H2,35,41)(H,36,45)(H,37,47)(H,38,46)(H,39,44)(H,40,48)(H,42,43)(H,49,50)/t20-,22+,23+,24+,27+,28+/m1/s1
InChIKey
PQOWYSIMYNJTLG-NEKODSHDSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

704.3745 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.38178 259.7
[M+Na]+ 727.36372 257.4
[M-H]- 703.36722 266.3
[M+NH4]+ 722.40832 262.8
[M+K]+ 743.33766 251.5
[M+H-H2O]+ 687.37176 238.2
[M+HCOO]- 749.37270 263.5
[M+CH3COO]- 763.38835 296.7
[M+Na-2H]- 725.34917 298.5
[M]+ 704.37395 302.2
[M]- 704.37505 302.2
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.