CID 491648

Schembl13708072

Structural Information

Molecular Formula
C37H54N6O9
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)NOC
InChI
InChI=1S/C37H54N6O9/c1-22(2)21-52-37(50)42-30(25-10-6-4-7-11-25)34(47)40-28(19-24-16-17-24)33(46)39-27(18-23-14-15-23)32(45)36(49)38-20-29(44)41-31(35(48)43-51-3)26-12-8-5-9-13-26/h5,8-9,12-13,22-25,27-28,30-31H,4,6-7,10-11,14-21H2,1-3H3,(H,38,49)(H,39,46)(H,40,47)(H,41,44)(H,42,50)(H,43,48)
InChIKey
DPPGQDZWBLEGPP-UHFFFAOYSA-N
Compound name
2-methylpropyl N-[1-cyclohexyl-2-[[3-cyclopropyl-1-[[1-cyclopropyl-4-[[2-[[2-(methoxyamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

726.3952 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.40248 242.0
[M+Na]+ 749.38442 245.9
[M-H]- 725.38792 245.5
[M+NH4]+ 744.42902 245.3
[M+K]+ 765.35836 239.7
[M+H-H2O]+ 709.39246 219.6
[M+HCOO]- 771.39340 246.7
[M+CH3COO]- 785.40905 290.2
[M+Na-2H]- 747.36987 275.4
[M]+ 726.39465 272.0
[M]- 726.39575 272.0
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