CID 490001

Chembl113870

Structural Information

Molecular Formula
C30H45N3O8
SMILES
CCOC(=O)C(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C30H45N3O8/c1-8-40-29(38)26(35)25(34)22(14-18(2)3)31-27(36)23(15-19(4)5)32-28(37)24(16-20(6)7)33-30(39)41-17-21-12-10-9-11-13-21/h9-13,18-20,22-24H,8,14-17H2,1-7H3,(H,31,36)(H,32,37)(H,33,39)/t22-,23-,24-/m0/s1
InChIKey
JDJRHUNGPNIULY-HJOGWXRNSA-N
Compound name
ethyl (4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2,3-dioxoheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

575.3207 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.32798 229.1
[M+Na]+ 598.30992 246.0
[M-H]- 574.31342 242.8
[M+NH4]+ 593.35452 248.2
[M+K]+ 614.28386 241.3
[M+H-H2O]+ 558.31796 235.5
[M+HCOO]- 620.31890 216.9
[M+CH3COO]- 634.33455 267.2
[M+Na-2H]- 596.29537 224.0
[M]+ 575.32015 224.9
[M]- 575.32125 224.9
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.