CID 460201

161510-39-0

Structural Information

Molecular Formula
C40H55N5O6
SMILES
CCCCN[C@H]([C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2)O)C(=O)N[C@@H](C(C)C)C(=O)NCC3=CC=CC=C3
InChI
InChI=1S/C40H55N5O6/c1-6-7-23-41-35(39(49)44-33(27(2)3)37(47)42-25-30-19-13-9-14-20-30)36(46)32(24-29-17-11-8-12-18-29)43-38(48)34(28(4)5)45-40(50)51-26-31-21-15-10-16-22-31/h8-22,27-28,32-36,41,46H,6-7,23-26H2,1-5H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/t32-,33-,34-,35+,36+/m0/s1
InChIKey
OGBBCDCRCVTNKS-YQYWCZHNSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-(butylamino)-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

2
References

0
Patents

701.4152 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.42248 270.8
[M+Na]+ 724.40442 259.3
[M-H]- 700.40792 274.5
[M+NH4]+ 719.44902 264.3
[M+K]+ 740.37836 261.1
[M+H-H2O]+ 684.41246 258.4
[M+HCOO]- 746.41340 282.2
[M+CH3COO]- 760.42905 291.9
[M+Na-2H]- 722.38987 260.4
[M]+ 701.41465 269.4
[M]- 701.41575 269.4
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.