CID 6478300

Chembl328467

Structural Information

Molecular Formula
C30H44N4O6
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)C2CCCC2
InChI
InChI=1S/C30H44N4O6/c1-4-40-27(36)17-15-23(14-16-26(31)35)32-29(38)25(19-21-10-6-5-7-11-21)34-30(39)24(18-20(2)3)33-28(37)22-12-8-9-13-22/h5-7,10-11,15,17,20,22-25H,4,8-9,12-14,16,18-19H2,1-3H3,(H2,31,35)(H,32,38)(H,33,37)(H,34,39)/b17-15+/t23-,24-,25-/m0/s1
InChIKey
DOQMTPXJECDFAI-DUTVAUGGSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

556.3261 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.33338 240.3
[M+Na]+ 579.31532 232.8
[M-H]- 555.31882 242.9
[M+NH4]+ 574.35992 243.0
[M+K]+ 595.28926 232.9
[M+H-H2O]+ 539.32336 230.4
[M+HCOO]- 601.32430 254.0
[M+CH3COO]- 615.33995 262.5
[M+Na-2H]- 577.30077 228.0
[M]+ 556.32555 237.3
[M]- 556.32665 237.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.