CID 6478254

Chembl94561

Structural Information

Molecular Formula
C33H44N4O8
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)OC)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C33H44N4O8/c1-5-44-30(39)18-14-25(13-17-29(34)38)35-31(40)28(20-23-11-15-26(43-4)16-12-23)36-32(41)27(19-22(2)3)37-33(42)45-21-24-9-7-6-8-10-24/h6-12,14-16,18,22,25,27-28H,5,13,17,19-21H2,1-4H3,(H2,34,38)(H,35,40)(H,36,41)(H,37,42)/b18-14+/t25-,27-,28-/m0/s1
InChIKey
QXTKBXXRNNCAPS-WGZZVLBSSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-methoxyphenyl)-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

624.3159 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.32318 253.6
[M+Na]+ 647.30512 247.2
[M-H]- 623.30862 240.8
[M+NH4]+ 642.34972 241.9
[M+K]+ 663.27906 248.6
[M+H-H2O]+ 607.31316 242.0
[M+HCOO]- 669.31410 225.7
[M+CH3COO]- 683.32975 275.4
[M+Na-2H]- 645.29057 243.5
[M]+ 624.31535 220.5
[M]- 624.31645 220.5
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.