CID 15954405

Schembl7706604

Structural Information

Molecular Formula
C30H34N4O6
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=CC=CC=C3OC
InChI
InChI=1S/C30H34N4O6/c1-3-40-28(36)18-14-21(13-17-27(31)35)32-30(38)25(19-20-9-5-4-6-10-20)34-29(37)24-16-15-23(33-24)22-11-7-8-12-26(22)39-2/h4-12,14-16,18,21,25,33H,3,13,17,19H2,1-2H3,(H2,31,35)(H,32,38)(H,34,37)/b18-14+/t21-,25-/m0/s1
InChIKey
HOWRZROVSNSLDY-ABPFDORLSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

546.24786 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.25514 232.3
[M+Na]+ 569.23708 229.7
[M-H]- 545.24058 237.5
[M+NH4]+ 564.28168 233.8
[M+K]+ 585.21102 226.9
[M+H-H2O]+ 529.24512 220.9
[M+HCOO]- 591.24606 248.9
[M+CH3COO]- 605.26171 254.6
[M+Na-2H]- 567.22253 225.4
[M]+ 546.24731 232.2
[M]- 546.24841 232.2
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