CID 6478252

Chembl94160

Structural Information

Molecular Formula
C32H42N4O8
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C32H42N4O8/c1-4-43-29(39)17-13-24(12-16-28(33)38)34-30(40)27(19-22-10-14-25(37)15-11-22)35-31(41)26(18-21(2)3)36-32(42)44-20-23-8-6-5-7-9-23/h5-11,13-15,17,21,24,26-27,37H,4,12,16,18-20H2,1-3H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,42)/b17-13+/t24-,26-,27-/m0/s1
InChIKey
MRXUQNGNNWWMSK-NLFUWUDLSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.3003 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.30758 248.9
[M+Na]+ 633.28952 242.4
[M-H]- 609.29302 250.5
[M+NH4]+ 628.33412 234.6
[M+K]+ 649.26346 243.5
[M+H-H2O]+ 593.29756 237.6
[M+HCOO]- 655.29850 219.4
[M+CH3COO]- 669.31415 271.0
[M+Na-2H]- 631.27497 238.8
[M]+ 610.29975 249.7
[M]- 610.30085 249.7
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

No patent data available for this compound.