CID 491662

Schembl13708088

Structural Information

Molecular Formula
C38H60N6O8
SMILES
CCCC(C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)C(=O)N(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C2CCCCC2)NC(=O)OCC(C)C
InChI
InChI=1S/C38H60N6O8/c1-9-16-28(33(46)35(48)39-22-30(45)41-31(36(49)43(6)7)26-17-12-10-13-18-26)40-34(47)29(21-24(2)3)44(8)37(50)32(27-19-14-11-15-20-27)42-38(51)52-23-25(4)5/h10,12-13,17-18,24-25,27-29,31-32H,9,11,14-16,19-23H2,1-8H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t28?,29-,31?,32-/m0/s1
InChIKey
MGAFWFCZWNQKDO-KMTZPVKYSA-N
Compound name
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

728.44727 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.45455 251.9
[M+Na]+ 751.43649 275.2
[M-H]- 727.43999 274.8
[M+NH4]+ 746.48109 276.6
[M+K]+ 767.41043 269.6
[M+H-H2O]+ 711.44453 260.0
[M+HCOO]- 773.44547 234.4
[M+CH3COO]- 787.46112 305.9
[M+Na-2H]- 749.42194 310.2
[M]+ 728.44672 244.3
[M]- 728.44782 244.3
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

No patent data available for this compound.