CID 513010

Chembl121839

Structural Information

Molecular Formula
C50H74N6O9
SMILES
CC(C)[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)(C)C)CO)C2(CCCC2)C(=O)O)C(C)(C)C)NC(=O)C(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C50H74N6O9/c1-32(2)39(53-42(59)35(27-33-19-11-9-12-20-33)28-34-21-13-10-14-22-34)44(61)54-40(49(6,7)8)45(62)52-37(29-38(58)56-25-17-18-26-56)43(60)55-41(50(47(64)65)23-15-16-24-50)46(63)51-36(31-57)30-48(3,4)5/h9-14,19-22,32,35-37,39-41,57H,15-18,23-31H2,1-8H3,(H,51,63)(H,52,62)(H,53,59)(H,54,61)(H,55,60)(H,64,65)/t36-,37-,39-,40+,41+/m0/s1
InChIKey
XTRDKRHVMSNSHP-IEGFBDOLSA-N
Compound name
1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(2S)-1-hydroxy-4,4-dimethylpentan-2-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

902.55176 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.55904 277.9
[M+Na]+ 925.54098 280.4
[M-H]- 901.54448 285.8
[M+NH4]+ 920.58558 282.2
[M+K]+ 941.51492 275.8
[M+H-H2O]+ 885.54902 252.3
[M+HCOO]- 947.54996 282.5
[M+CH3COO]- 961.56561 319.0
[M+Na-2H]- 923.52643 307.5
[M]+ 902.55121 319.1
[M]- 902.55231 319.1
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.