CID 5278994

Schembl6246423

Structural Information

Molecular Formula
C34H41N3O6
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C([C@@H](CN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O)OC)(C)C
InChI
InChI=1S/C34H41N3O6/c1-21-12-9-10-15-24(21)19-35-32(41)30-34(3,4)28(43-5)20-37(30)33(42)29(39)26(18-23-13-7-6-8-14-23)36-31(40)25-16-11-17-27(38)22(25)2/h6-17,26,28-30,38-39H,18-20H2,1-5H3,(H,35,41)(H,36,40)/t26-,28+,29-,30+/m0/s1
InChIKey
NNBMMYASFUUBKH-UZFGVPKDSA-N
Compound name
(2S,4S)-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-4-methoxy-3,3-dimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

587.29956 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.30684 241.9
[M+Na]+ 610.28878 241.5
[M-H]- 586.29228 249.9
[M+NH4]+ 605.33338 244.4
[M+K]+ 626.26272 238.9
[M+H-H2O]+ 570.29682 231.8
[M+HCOO]- 632.29776 254.1
[M+CH3COO]- 646.31341 262.1
[M+Na-2H]- 608.27423 233.5
[M]+ 587.29901 242.1
[M]- 587.30011 242.1
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

patents stripe