CID 392239

Nsc692372

Structural Information

Molecular Formula
C30H34N4O6
SMILES
CC(N1C=C(C2=CC=CC=C21)CC(C(=O)OC)NC(=O)C)N3C=C(C4=CC=CC=C43)CC(C(=O)OC)NC(=O)C
InChI
InChI=1S/C30H34N4O6/c1-18(35)31-25(29(37)39-4)14-21-16-33(27-12-8-6-10-23(21)27)20(3)34-17-22(24-11-7-9-13-28(24)34)15-26(30(38)40-5)32-19(2)36/h6-13,16-17,20,25-26H,14-15H2,1-5H3,(H,31,35)(H,32,36)
InChIKey
KRFVEJJAWWKVPD-UHFFFAOYSA-N
Compound name
methyl 2-acetamido-3-[1-[1-[3-(2-acetamido-3-methoxy-3-oxopropyl)indol-1-yl]ethyl]indol-3-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.24786 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.25514 232.7
[M+Na]+ 569.23708 235.0
[M-H]- 545.24058 239.5
[M+NH4]+ 564.28168 239.0
[M+K]+ 585.21102 233.8
[M+H-H2O]+ 529.24512 223.7
[M+HCOO]- 591.24606 249.4
[M+CH3COO]- 605.26171 256.8
[M+Na-2H]- 567.22253 227.3
[M]+ 546.24731 241.4
[M]- 546.24841 241.4
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

No patent data available for this compound.