CID 513006

Chembl331518

Structural Information

Molecular Formula
C50H74N6O9
SMILES
CC(C)C[C@@H](CO)NC(=O)[C@H](C1(CCCC1)C(=O)O)NC(=O)[C@H](CC(=O)N2CCCC2)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)C(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C50H74N6O9/c1-32(2)27-37(31-57)51-46(62)42(50(48(64)65)23-15-16-24-50)54-43(59)38(30-39(58)56-25-17-18-26-56)52-45(61)41(49(5,6)7)53-44(60)40(33(3)4)55(8)47(63)36(28-34-19-11-9-12-20-34)29-35-21-13-10-14-22-35/h9-14,19-22,32-33,36-38,40-42,57H,15-18,23-31H2,1-8H3,(H,51,62)(H,52,61)(H,53,60)(H,54,59)(H,64,65)/t37-,38-,40-,41+,42+/m0/s1
InChIKey
UPRGJVBMXKNELK-HOMVEOSBSA-N
Compound name
1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-3-phenylpropanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(2S)-1-hydroxy-4-methylpentan-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

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.55904 283.7
[M+Na]+ 925.54098 285.4
[M-H]- 901.54448 292.7
[M+NH4]+ 920.58558 288.2
[M+K]+ 941.51492 280.6
[M+H-H2O]+ 885.54902 258.2
[M+HCOO]- 947.54996 288.3
[M+CH3COO]- 961.56561 321.8
[M+Na-2H]- 923.52643 314.4
[M]+ 902.55121 328.8
[M]- 902.55231 328.8
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.