CID 480835

[1-{3-[2-tert-butoxycarbonylamino-3-(4-nitro-phenyl)-propanoylamino]-1-hydroxymethyl-propylcarbamoyl}-2-(4-nitro-phenyl)-ethyl]-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C32H44N6O11
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)NCC[C@@H](CO)NC(=O)[C@H](CC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H44N6O11/c1-31(2,3)48-29(42)35-25(17-20-7-11-23(12-8-20)37(44)45)27(40)33-16-15-22(19-39)34-28(41)26(36-30(43)49-32(4,5)6)18-21-9-13-24(14-10-21)38(46)47/h7-14,22,25-26,39H,15-19H2,1-6H3,(H,33,40)(H,34,41)(H,35,42)(H,36,43)/t22-,25-,26-/m0/s1
InChIKey
CRGAGVMAVPVBMN-HRNNMHKYSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

688.3068 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.31408 246.9
[M+Na]+ 711.29602 257.9
[M-H]- 687.29952 265.3
[M+NH4]+ 706.34062 261.4
[M+K]+ 727.26996 255.0
[M+H-H2O]+ 671.30406 230.3
[M+HCOO]- 733.30500 243.6
[M+CH3COO]- 747.32065 264.4
[M+Na-2H]- 709.28147 278.3
[M]+ 688.30625 233.5
[M]- 688.30735 233.5
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

No patent data available for this compound.