CID 491652

Schembl13708077

Structural Information

Molecular Formula
C40H60N6O8
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)NC(C)(C)C
InChI
InChI=1S/C40H60N6O8/c1-24(2)23-54-39(53)45-32(27-12-8-6-9-13-27)36(50)43-30(21-26-18-19-26)35(49)42-29(20-25-16-17-25)34(48)38(52)41-22-31(47)44-33(28-14-10-7-11-15-28)37(51)46-40(3,4)5/h7,10-11,14-15,24-27,29-30,32-33H,6,8-9,12-13,16-23H2,1-5H3,(H,41,52)(H,42,49)(H,43,50)(H,44,47)(H,45,53)(H,46,51)
InChIKey
QQATVWAWUTWBNB-UHFFFAOYSA-N
Compound name
2-methylpropyl N-[2-[[1-[[4-[[2-[[2-(tert-butylamino)-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

752.44727 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.45455 243.8
[M+Na]+ 775.43649 248.6
[M-H]- 751.43999 248.0
[M+NH4]+ 770.48109 247.6
[M+K]+ 791.41043 241.3
[M+H-H2O]+ 735.44453 221.1
[M+HCOO]- 797.44547 248.9
[M+CH3COO]- 811.46112 294.5
[M+Na-2H]- 773.42194 277.9
[M]+ 752.44672 275.3
[M]- 752.44782 275.3
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