CID 16727474

Ind(14)-c(o)c1tyr

Structural Information

Molecular Formula
C47H58N6O8
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)OC(=O)COC5=CC=C(C=C5)C[C@@H](C(=O)O)N)CC6=CN=CC=C6
InChI
InChI=1S/C47H58N6O8/c1-47(2,3)51-45(57)40-29-52(27-33-12-9-19-49-26-33)20-21-53(40)28-37(61-42(55)30-60-36-17-15-32(16-18-36)23-39(48)46(58)59)24-35(22-31-10-5-4-6-11-31)44(56)50-43-38-14-8-7-13-34(38)25-41(43)54/h4-19,26,35,37,39-41,43,54H,20-25,27-30,48H2,1-3H3,(H,50,56)(H,51,57)(H,58,59)/t35-,37+,39+,40+,41-,43+/m1/s1
InChIKey
RGBGYOIBLSINLD-SSNQHNOUSA-N
Compound name
(2S)-2-amino-3-[4-[2-[(2S,4R)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl]oxy-2-oxoethoxy]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

834.43164 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.43892 269.9
[M+Na]+ 857.42086 276.0
[M-H]- 833.42436 269.7
[M+NH4]+ 852.46546 272.8
[M+K]+ 873.39480 266.0
[M+H-H2O]+ 817.42890 245.8
[M+HCOO]- 879.42984 273.6
[M+CH3COO]- 893.44549 306.1
[M+Na-2H]- 855.40631 288.6
[M]+ 834.43109 304.0
[M]- 834.43219 304.0
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.