CID 15959297

Bdbm11254

Structural Information

Molecular Formula
C36H42N2O6
SMILES
CCOC(=O)/C=C/[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)CC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C36H42N2O6/c1-4-43-33(40)21-20-31(23-28-16-10-6-11-17-28)37-35(41)30(22-27-14-8-5-9-15-27)24-32(39)34(26(2)3)38-36(42)44-25-29-18-12-7-13-19-29/h5-21,26,30-31,34H,4,22-25H2,1-3H3,(H,37,41)(H,38,42)/b21-20+/t30-,31-,34+/m1/s1
InChIKey
DUDXNMNSLLNROX-WXWPSNGTSA-N
Compound name
ethyl (E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-phenylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.30426 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.31154 250.7
[M+Na]+ 621.29348 245.0
[M-H]- 597.29698 256.5
[M+NH4]+ 616.33808 249.9
[M+K]+ 637.26742 242.8
[M+H-H2O]+ 581.30152 238.3
[M+HCOO]- 643.30246 264.6
[M+CH3COO]- 657.31811 264.4
[M+Na-2H]- 619.27893 242.4
[M]+ 598.30371 252.5
[M]- 598.30481 252.5
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.