CID 491640

Schembl13708061

Structural Information

Molecular Formula
C36H52N6O8
SMILES
CC(C)COC(=O)NC(C1CCCCC1)C(=O)NC(CC2CC2)C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=O)NC(C4=CC=CC=C4)C(=O)N
InChI
InChI=1S/C36H52N6O8/c1-21(2)20-50-36(49)42-30(25-11-7-4-8-12-25)34(47)40-27(18-23-15-16-23)33(46)39-26(17-22-13-14-22)31(44)35(48)38-19-28(43)41-29(32(37)45)24-9-5-3-6-10-24/h3,5-6,9-10,21-23,25-27,29-30H,4,7-8,11-20H2,1-2H3,(H2,37,45)(H,38,48)(H,39,46)(H,40,47)(H,41,43)(H,42,49)
InChIKey
WYQMJUWGMQPLNW-UHFFFAOYSA-N
Compound name
2-methylpropyl N-[2-[[1-[[4-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

696.38464 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.39192 237.8
[M+Na]+ 719.37386 242.0
[M-H]- 695.37736 241.3
[M+NH4]+ 714.41846 241.4
[M+K]+ 735.34780 236.3
[M+H-H2O]+ 679.38190 215.5
[M+HCOO]- 741.38284 242.7
[M+CH3COO]- 755.39849 286.7
[M+Na-2H]- 717.35931 271.4
[M]+ 696.38409 269.0
[M]- 696.38519 269.0
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