CID 460226

161510-54-9

Structural Information

Molecular Formula
C40H55N5O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)NC(C(C)C)C(=O)NCC2=CC=CC=C2)NCC3=CC=CC=C3)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C40H55N5O6/c1-26(2)32(36(47)42-25-30-21-15-10-16-22-30)44-38(49)34(41-24-29-19-13-9-14-20-29)35(46)31(23-28-17-11-8-12-18-28)43-37(48)33(27(3)4)45-39(50)51-40(5,6)7/h8-22,26-27,31-35,41,46H,23-25H2,1-7H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/t31-,32?,33-,34+,35+/m0/s1
InChIKey
ULCLWNYLBCRHKU-MHQZJQMASA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

701.4152 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.42248 267.0
[M+Na]+ 724.40442 255.9
[M-H]- 700.40792 271.0
[M+NH4]+ 719.44902 260.8
[M+K]+ 740.37836 258.8
[M+H-H2O]+ 684.41246 255.7
[M+HCOO]- 746.41340 277.0
[M+CH3COO]- 760.42905 291.8
[M+Na-2H]- 722.38987 258.3
[M]+ 701.41465 265.1
[M]- 701.41575 265.1
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.