CID 486573

1h-indole-2-carboxamide, n-[2-[[4-hydroxy-3-[[2-[(1h-indol-2-ylcarbonyl)amino]-1-oxo-3-phenylpropyl]amino]butyl]amino]-2-oxo-1-(phenylmethyl)ethyl]-

Structural Information

Molecular Formula
C40H40N6O5
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NCC[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC4=CC=CC=C4N3)NC(=O)C5=CC6=CC=CC=C6N5
InChI
InChI=1S/C40H40N6O5/c47-25-30(42-38(49)34(22-27-13-5-2-6-14-27)46-40(51)36-24-29-16-8-10-18-32(29)44-36)19-20-41-37(48)33(21-26-11-3-1-4-12-26)45-39(50)35-23-28-15-7-9-17-31(28)43-35/h1-18,23-24,30,33-34,43-44,47H,19-22,25H2,(H,41,48)(H,42,49)(H,45,50)(H,46,51)/t30-,33-,34-/m0/s1
InChIKey
NFZVPTYJZBMPIX-SKTSAMEXSA-N
Compound name
N-[(2S)-1-[[(3S)-4-hydroxy-3-[[(2S)-2-(1H-indole-2-carbonylamino)-3-phenylpropanoyl]amino]butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

684.306 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.31328 242.0
[M+Na]+ 707.29522 236.5
[M-H]- 683.29872 249.6
[M+NH4]+ 702.33982 238.2
[M+K]+ 723.26916 233.3
[M+H-H2O]+ 667.30326 231.3
[M+HCOO]- 729.30420 255.1
[M+CH3COO]- 743.31985 242.8
[M+Na-2H]- 705.28067 241.2
[M]+ 684.30545 240.5
[M]- 684.30655 240.5
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.