CID 491554

3,6,10,13,16-pentaazaheneicosane-1,21-dioic acid, 15-cyclohexyl-12-(2-methylpropyl)-4,7,8,11,14,17-hexaoxo-2,20-diphenyl-9-propyl-, 1-(phenylmethyl) ester, (2s,9s,12s,15s)-

Structural Information

Molecular Formula
C48H61N5O10
SMILES
CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)CCC(C4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C48H61N5O10/c1-4-17-37(43(56)46(59)49-29-40(55)53-42(35-24-15-8-16-25-35)48(62)63-30-32-18-9-5-10-19-32)50-44(57)38(28-31(2)3)51-45(58)41(34-22-13-7-14-23-34)52-39(54)27-26-36(47(60)61)33-20-11-6-12-21-33/h5-6,8-12,15-16,18-21,24-25,31,34,36-38,41-42H,4,7,13-14,17,22-23,26-30H2,1-3H3,(H,49,59)(H,50,57)(H,51,58)(H,52,54)(H,53,55)(H,60,61)/t36?,37-,38-,41-,42-/m0/s1
InChIKey
NNVPEYURVNFGOP-XLODADSDSA-N
Compound name
5-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-phenylmethoxyethyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-2-phenylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

867.44183 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.44911 288.1
[M+Na]+ 890.43105 289.1
[M-H]- 866.43455 294.7
[M+NH4]+ 885.47565 291.8
[M+K]+ 906.40499 280.6
[M+H-H2O]+ 850.43909 262.8
[M+HCOO]- 912.44003 292.0
[M+CH3COO]- 926.45568 317.7
[M+Na-2H]- 888.41650 323.4
[M]+ 867.44128 332.5
[M]- 867.44238 332.5
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.