CID 6478271

(4s)-4-[[(2r)-(2-benzyloxycarbonylamino-(3r)-3-isopropylsulfanyl-butyrylamino)]-[(2s)-3-phenyl-propionylamino]-6-carbamoyl]-hex-2(e)-enoic acid, ethyl ester

Structural Information

Molecular Formula
C33H44N4O7S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H]([C@@H](C)SC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C33H44N4O7S/c1-5-43-29(39)19-17-26(16-18-28(34)38)35-31(40)27(20-24-12-8-6-9-13-24)36-32(41)30(23(4)45-22(2)3)37-33(42)44-21-25-14-10-7-11-15-25/h6-15,17,19,22-23,26-27,30H,5,16,18,20-21H2,1-4H3,(H2,34,38)(H,35,40)(H,36,41)(H,37,42)/b19-17+/t23-,26+,27+,30+/m1/s1
InChIKey
PMQSVCLQXSULCD-BBTJFEQTSA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2R,3R)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylsulfanylbutanoyl]amino]propanoyl]amino]hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.2931 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.30038 257.3
[M+Na]+ 663.28232 249.1
[M-H]- 639.28582 258.9
[M+NH4]+ 658.32692 250.8
[M+K]+ 679.25626 248.8
[M+H-H2O]+ 623.29036 245.9
[M+HCOO]- 685.29130 231.3
[M+CH3COO]- 699.30695 275.5
[M+Na-2H]- 661.26777 246.9
[M]+ 640.29255 260.0
[M]- 640.29365 260.0
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.