CID 462709

(2r,4s,5s)-5-[[(2s)-2-[[(2s)-2-aminopropanoyl]amino]propanoyl]amino]-4-hydroxy-n-[1h-indol-2-yl(4-pyridyl)methyl]-2-methyl-6-phenyl-hexanamide

Structural Information

Molecular Formula
C33H40N6O4
SMILES
C[C@H](C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)O)C(=O)NC(C2=CC=NC=C2)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C33H40N6O4/c1-20(31(41)39-30(24-13-15-35-16-14-24)28-19-25-11-7-8-12-26(25)37-28)17-29(40)27(18-23-9-5-4-6-10-23)38-33(43)22(3)36-32(42)21(2)34/h4-16,19-22,27,29-30,37,40H,17-18,34H2,1-3H3,(H,36,42)(H,38,43)(H,39,41)/t20-,21+,22+,27+,29+,30?/m1/s1
InChIKey
VLCIAWXDQRXWCP-BYORUAHWSA-N
Compound name
(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-hydroxy-N-[1H-indol-2-yl(pyridin-4-yl)methyl]-2-methyl-6-phenylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.3111 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.31838 234.7
[M+Na]+ 607.30032 229.4
[M-H]- 583.30382 238.4
[M+NH4]+ 602.34492 233.1
[M+K]+ 623.27426 227.6
[M+H-H2O]+ 567.30836 223.9
[M+HCOO]- 629.30930 246.2
[M+CH3COO]- 643.32495 265.4
[M+Na-2H]- 605.28577 229.8
[M]+ 584.31055 231.1
[M]- 584.31165 231.1
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.