CID 15954401

Schembl7712396

Structural Information

Molecular Formula
C32H33N5O5
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=C(N2)C3=CN=CC4=CC=CC=C43
InChI
InChI=1S/C32H33N5O5/c1-2-42-30(39)17-13-23(12-16-29(33)38)35-32(41)28(18-21-8-4-3-5-9-21)37-31(40)27-15-14-26(36-27)25-20-34-19-22-10-6-7-11-24(22)25/h3-11,13-15,17,19-20,23,28,36H,2,12,16,18H2,1H3,(H2,33,38)(H,35,41)(H,37,40)/b17-13+/t23-,28-/m0/s1
InChIKey
SKYIUKKNKOZAQZ-YHBGTCLZSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-isoquinolin-4-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

567.24817 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.25545 234.2
[M+Na]+ 590.23739 232.8
[M-H]- 566.24089 239.4
[M+NH4]+ 585.28199 234.4
[M+K]+ 606.21133 228.4
[M+H-H2O]+ 550.24543 222.4
[M+HCOO]- 612.24637 249.6
[M+CH3COO]- 626.26202 258.2
[M+Na-2H]- 588.22284 231.1
[M]+ 567.24762 234.2
[M]- 567.24872 234.2
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

patents stripe