CID 16078262

Ind(8)-c(o)c4tyr

Structural Information

Molecular Formula
C50H64N6O8
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)OC(=O)CCCCOC5=CC=C(C=C5)C[C@@H](C(=O)O)N)O)CC6=CN=CC=C6
InChI
InChI=1S/C50H64N6O8/c1-50(2,3)54-48(60)43-33-55(31-36-14-11-22-52-30-36)23-24-56(43)32-39(57)28-38(26-34-12-5-4-6-13-34)47(59)53-46-41-16-8-7-15-37(41)29-44(46)64-45(58)17-9-10-25-63-40-20-18-35(19-21-40)27-42(51)49(61)62/h4-8,11-16,18-22,30,38-39,42-44,46,57H,9-10,17,23-29,31-33,51H2,1-3H3,(H,53,59)(H,54,60)(H,61,62)/t38-,39+,42+,43+,44-,46+/m1/s1
InChIKey
ZBZMIILJJLZXAI-BVKDGQORSA-N
Compound name
(2S)-2-amino-3-[4-[5-[[(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-oxopentoxy]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

876.4786 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.48588 278.1
[M+Na]+ 899.46782 284.1
[M-H]- 875.47132 277.8
[M+NH4]+ 894.51242 280.9
[M+K]+ 915.44176 273.7
[M+H-H2O]+ 859.47586 253.7
[M+HCOO]- 921.47680 281.5
[M+CH3COO]- 935.49245 313.4
[M+Na-2H]- 897.45327 297.0
[M]+ 876.47805 312.1
[M]- 876.47915 312.1
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.