CID 6478257

Chembl541463

Structural Information

Molecular Formula
C33H44N4O8
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)CO)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C33H44N4O8/c1-4-44-30(40)17-15-26(14-16-29(34)39)35-31(41)28(19-23-10-12-24(20-38)13-11-23)36-32(42)27(18-22(2)3)37-33(43)45-21-25-8-6-5-7-9-25/h5-13,15,17,22,26-28,38H,4,14,16,18-21H2,1-3H3,(H2,34,39)(H,35,41)(H,36,42)(H,37,43)/b17-15+/t26-,27-,28-/m0/s1
InChIKey
QENMADSSWNKIKF-MZNYXOLUSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-3-[4-(hydroxymethyl)phenyl]-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

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.32318 253.0
[M+Na]+ 647.30512 246.1
[M-H]- 623.30862 238.5
[M+NH4]+ 642.34972 237.7
[M+K]+ 663.27906 247.0
[M+H-H2O]+ 607.31316 241.6
[M+HCOO]- 669.31410 222.2
[M+CH3COO]- 683.32975 273.7
[M+Na-2H]- 645.29057 242.4
[M]+ 624.31535 217.4
[M]- 624.31645 217.4
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.