CID 6478305

Chembl330273

Structural Information

Molecular Formula
C31H47N5O7
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)[C@H](C(C)C)NC(=O)C
InChI
InChI=1S/C31H47N5O7/c1-7-43-27(39)16-14-23(13-15-26(32)38)34-29(40)25(18-22-11-9-8-10-12-22)35-30(41)24(17-19(2)3)36-31(42)28(20(4)5)33-21(6)37/h8-12,14,16,19-20,23-25,28H,7,13,15,17-18H2,1-6H3,(H2,32,38)(H,33,37)(H,34,40)(H,35,41)(H,36,42)/b16-14+/t23-,24-,25-,28-/m0/s1
InChIKey
XMWLOMGUINBMMF-DJNBUAFZSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

601.34753 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.35481 227.4
[M+Na]+ 624.33675 246.7
[M-H]- 600.34025 244.3
[M+NH4]+ 619.38135 243.0
[M+K]+ 640.31069 240.1
[M+H-H2O]+ 584.34479 231.2
[M+HCOO]- 646.34573 211.2
[M+CH3COO]- 660.36138 277.0
[M+Na-2H]- 622.32220 222.5
[M]+ 601.34698 217.0
[M]- 601.34808 217.0
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.