CID 481440

Chembl75558

Structural Information

Molecular Formula
C35H46N4O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2)C(=O)O)OCC3=CC=CC4=CC=CC=C43)NC(=O)[C@H](C5CCCCC5)NC(=O)C
InChI
InChI=1S/C35H46N4O7/c1-21(2)29(37-32(42)30(36-22(3)40)24-11-5-4-6-12-24)33(43)39-19-26(18-28(39)31(41)38-35(16-17-35)34(44)45)46-20-25-14-9-13-23-10-7-8-15-27(23)25/h7-10,13-15,21,24,26,28-30H,4-6,11-12,16-20H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t26-,28+,29+,30+/m1/s1
InChIKey
ZTWLENQVRALUEE-ZRJFKUPHSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

634.3367 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.34398 231.4
[M+Na]+ 657.32592 226.4
[M-H]- 633.32942 238.6
[M+NH4]+ 652.37052 228.1
[M+K]+ 673.29986 225.5
[M+H-H2O]+ 617.33396 225.5
[M+HCOO]- 679.33490 238.5
[M+CH3COO]- 693.35055 272.1
[M+Na-2H]- 655.31137 223.9
[M]+ 634.33615 229.6
[M]- 634.33725 229.6
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.