CID 5311268

1217448-19-5

Structural Information

Molecular Formula
C40H46N4O6
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3CCCCC3)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
InChI
InChI=1S/C40H46N4O6/c1-25-21-37(45)50-36-23-27(18-19-28(25)36)42-38(46)34(17-9-10-20-41)43-39(47)35(22-26-11-3-2-4-12-26)44-40(48)49-24-33-31-15-7-5-13-29(31)30-14-6-8-16-32(30)33/h5-8,13-16,18-19,21,23,26,33-35H,2-4,9-12,17,20,22,24,41H2,1H3,(H,42,46)(H,43,47)(H,44,48)/t34-,35-/m0/s1
InChIKey
IKNOZZKXIDSTRN-PXLJZGITSA-N
Compound name
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

20
References

173
Patents

678.34174 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.34902 264.7
[M+Na]+ 701.33096 270.9
[M+NH4]+ 696.37556 267.5
[M+K]+ 717.30490 266.5
[M-H]- 677.33446 271.9
[M+Na-2H]- 699.31641 265.5
[M]+ 678.34119 266.9
[M]- 678.34229 266.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe