CID 491697

Schembl9543868

Structural Information

Molecular Formula
C32H42N6O5
SMILES
CC(C)N(C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)NC(=O)C(C)(C)C
InChI
InChI=1S/C32H42N6O5/c1-20(2)38(37-31(43)32(3,4)5)19-27(39)25(17-21-11-7-6-8-12-21)35-30(42)26(18-28(33)40)36-29(41)24-16-15-22-13-9-10-14-23(22)34-24/h6-16,20,25-27,39H,17-19H2,1-5H3,(H2,33,40)(H,35,42)(H,36,41)(H,37,43)/t25-,26-,27-/m0/s1
InChIKey
BKEZFQCSEHPYMI-QKDODKLFSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2,2-dimethylpropanoylamino)-propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

590.32166 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.32894 239.1
[M+Na]+ 613.31088 233.4
[M-H]- 589.31438 242.3
[M+NH4]+ 608.35548 238.2
[M+K]+ 629.28482 234.9
[M+H-H2O]+ 573.31892 228.7
[M+HCOO]- 635.31986 251.5
[M+CH3COO]- 649.33551 275.1
[M+Na-2H]- 611.29633 235.7
[M]+ 590.32111 237.7
[M]- 590.32221 237.7
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