CID 6478302

Chembl330070

Structural Information

Molecular Formula
C27H40N4O7
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)CCO
InChI
InChI=1S/C27H40N4O7/c1-4-38-25(35)13-11-20(10-12-23(28)33)29-26(36)22(17-19-8-6-5-7-9-19)31-27(37)21(16-18(2)3)30-24(34)14-15-32/h5-9,11,13,18,20-22,32H,4,10,12,14-17H2,1-3H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,37)/b13-11+/t20-,21-,22-/m0/s1
InChIKey
HKPVCPDVBHEOEM-XDFLVCJMSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.2897 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.29698 217.7
[M+Na]+ 555.27892 234.1
[M-H]- 531.28242 229.1
[M+NH4]+ 550.32352 227.4
[M+K]+ 571.25286 225.3
[M+H-H2O]+ 515.28696 223.0
[M+HCOO]- 577.28790 209.3
[M+CH3COO]- 591.30355 257.5
[M+Na-2H]- 553.26437 211.1
[M]+ 532.28915 207.7
[M]- 532.29025 207.7
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.