CID 11250254

Chembl192633

Structural Information

Molecular Formula
C30H39ClN4O6
SMILES
CCC(=O)N[C@@H](C(C)C)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C30H39ClN4O6/c1-6-27(37)34-28(19(4)5)26(36)16-21(14-18(2)3)29(38)33-25(15-20-10-8-7-9-11-20)30(39)32-24-13-12-22(35(40)41)17-23(24)31/h7-13,17-19,21,25,28H,6,14-16H2,1-5H3,(H,32,39)(H,33,38)(H,34,37)/t21-,25+,28+/m1/s1
InChIKey
JZTLGBOWNLALGA-ZNFSXRAMSA-N
Compound name
(2R,5S)-N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]-6-methyl-2-(2-methylpropyl)-4-oxo-5-(propanoylamino)heptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.2558 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.26308 241.4
[M+Na]+ 609.24502 237.0
[M-H]- 585.24852 239.5
[M+NH4]+ 604.28962 242.5
[M+K]+ 625.21896 231.5
[M+H-H2O]+ 569.25306 237.1
[M+HCOO]- 631.25400 225.4
[M+CH3COO]- 645.26965 260.1
[M+Na-2H]- 607.23047 233.4
[M]+ 586.25525 220.1
[M]- 586.25635 220.1
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.