CID 6476761

Schembl13707979

Structural Information

Molecular Formula
C45H61N5O10
SMILES
CCCC(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)CC(C/C=C/C)C(=O)O
InChI
InChI=1S/C45H61N5O10/c1-5-7-20-33(44(57)58)26-36(51)49-38(31-21-13-9-14-22-31)42(55)48-35(25-29(3)4)41(54)47-34(17-6-2)40(53)43(56)46-27-37(52)50-39(32-23-15-10-16-24-32)45(59)60-28-30-18-11-8-12-19-30/h5,7-8,10-12,15-16,18-19,23-24,29,31,33-35,38-39H,6,9,13-14,17,20-22,25-28H2,1-4H3,(H,46,56)(H,47,54)(H,48,55)(H,49,51)(H,50,52)(H,57,58)/b7-5+/t33?,34?,35-,38-,39-/m0/s1
InChIKey
KXQBBBVZCWYIEH-ZDHNCRAASA-N
Compound name
(E)-2-[2-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[[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]-2-oxoethyl]hex-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

831.44183 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.44911 281.6
[M+Na]+ 854.43105 281.2
[M-H]- 830.43455 287.3
[M+NH4]+ 849.47565 284.6
[M+K]+ 870.40499 273.2
[M+H-H2O]+ 814.43909 257.5
[M+HCOO]- 876.44003 285.0
[M+CH3COO]- 890.45568 312.8
[M+Na-2H]- 852.41650 317.1
[M]+ 831.44128 322.3
[M]- 831.44238 322.3
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

patents stripe