CID 5480240

161594-18-9

Structural Information

Molecular Formula
C41H49N5O6
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)NCC2=CC=CC=C2)NCC3=CC=CC=C3)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C41H49N5O6/c1-28(2)35(39(49)43-26-32-20-12-6-13-21-32)46-40(50)36(42-25-31-18-10-5-11-19-31)37(47)34(24-30-16-8-4-9-17-30)45-38(48)29(3)44-41(51)52-27-33-22-14-7-15-23-33/h4-23,28-29,34-37,42,47H,24-27H2,1-3H3,(H,43,49)(H,44,51)(H,45,48)(H,46,50)/t29-,34-,35-,36+,37+/m0/s1
InChIKey
DCQDUHWLKDMVNO-QRXXMQSMSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

707.3683 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.37558 263.6
[M+Na]+ 730.35752 252.4
[M-H]- 706.36102 270.2
[M+NH4]+ 725.40212 256.0
[M+K]+ 746.33146 253.5
[M+H-H2O]+ 690.36556 250.3
[M+HCOO]- 752.36650 276.4
[M+CH3COO]- 766.38215 290.1
[M+Na-2H]- 728.34297 257.1
[M]+ 707.36775 260.3
[M]- 707.36885 260.3
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

No patent data available for this compound.