CID 3001462

{1-[(1s,2r,3s)-1-benzyl-2-hydroxy-3-(3-methyl-2-{[1-(4-methyl-piperazin-1-yl)-methanoyl]-amino}-butanoylamino)-4-phenyl-butylcarbamoyl]-2-methyl-propyl}-carbamic acid benzyl ester

Structural Information

Molecular Formula
C41H56N6O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)NC(=O)N4CCN(CC4)C
InChI
InChI=1S/C41H56N6O6/c1-28(2)35(44-40(51)47-23-21-46(5)22-24-47)38(49)42-33(25-30-15-9-6-10-16-30)37(48)34(26-31-17-11-7-12-18-31)43-39(50)36(29(3)4)45-41(52)53-27-32-19-13-8-14-20-32/h6-20,28-29,33-37,48H,21-27H2,1-5H3,(H,42,49)(H,43,50)(H,44,51)(H,45,52)/t33-,34-,35-,36-,37+/m0/s1
InChIKey
MGATYTYGRGOEMV-KWKSCYRGSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

728.42615 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.43343 263.3
[M+Na]+ 751.41537 251.1
[M-H]- 727.41887 267.4
[M+NH4]+ 746.45997 253.1
[M+K]+ 767.38931 252.5
[M+H-H2O]+ 711.42341 250.5
[M+HCOO]- 773.42435 268.2
[M+CH3COO]- 787.44000 292.9
[M+Na-2H]- 749.40082 254.0
[M]+ 728.42560 258.1
[M]- 728.42670 258.1
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.