CID 6478304

Chembl98620

Structural Information

Molecular Formula
C33H45N5O6
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)N(C)CC2=CC=CC=C2
InChI
InChI=1S/C33H45N5O6/c1-5-44-30(40)19-17-26(16-18-29(34)39)35-31(41)28(21-24-12-8-6-9-13-24)36-32(42)27(20-23(2)3)37-33(43)38(4)22-25-14-10-7-11-15-25/h6-15,17,19,23,26-28H,5,16,18,20-22H2,1-4H3,(H2,34,39)(H,35,41)(H,36,42)(H,37,43)/b19-17+/t26-,27-,28-/m0/s1
InChIKey
QWWZTBMHBSBGMQ-OEHSNOHSSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[[benzyl(methyl)carbamoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

607.337 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.34428 253.2
[M+Na]+ 630.32622 245.9
[M-H]- 606.32972 257.1
[M+NH4]+ 625.37082 242.5
[M+K]+ 646.30016 247.2
[M+H-H2O]+ 590.33426 241.4
[M+HCOO]- 652.33520 222.6
[M+CH3COO]- 666.35085 277.8
[M+Na-2H]- 628.31167 243.1
[M]+ 607.33645 253.7
[M]- 607.33755 253.7
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.