CID 6478315

Chembl98727

Structural Information

Molecular Formula
C30H40N4O7S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CS1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C30H40N4O7S/c1-4-40-27(36)15-13-22(12-14-26(31)35)32-28(37)25(18-23-11-8-16-42-23)33-29(38)24(17-20(2)3)34-30(39)41-19-21-9-6-5-7-10-21/h5-11,13,15-16,20,22,24-25H,4,12,14,17-19H2,1-3H3,(H2,31,35)(H,32,37)(H,33,38)(H,34,39)/b15-13+/t22-,24-,25-/m0/s1
InChIKey
DVBGBXXFPYXTFE-DEUOMTTOSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

600.2618 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.26908 249.4
[M+Na]+ 623.25102 242.7
[M-H]- 599.25452 252.2
[M+NH4]+ 618.29562 250.6
[M+K]+ 639.22496 242.3
[M+H-H2O]+ 583.25906 239.0
[M+HCOO]- 645.26000 260.5
[M+CH3COO]- 659.27565 265.9
[M+Na-2H]- 621.23647 239.1
[M]+ 600.26125 252.5
[M]- 600.26235 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.