CID 480838

(1-{3-[2-(9h-fluoren-9-ylmethoxycarbonylamino)-4-methyl-pentanoylamino]-1-hydroxymethyl-propylcarbamoyl}-3-methyl-butyl)-carbamic acid 9h-fluoren-9-ylmethyl ester

Structural Information

Molecular Formula
C46H54N4O7
SMILES
CC(C)C[C@@H](C(=O)NCC[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
InChI
InChI=1S/C46H54N4O7/c1-28(2)23-41(49-45(54)56-26-39-35-17-9-5-13-31(35)32-14-6-10-18-36(32)39)43(52)47-22-21-30(25-51)48-44(53)42(24-29(3)4)50-46(55)57-27-40-37-19-11-7-15-33(37)34-16-8-12-20-38(34)40/h5-20,28-30,39-42,51H,21-27H2,1-4H3,(H,47,52)(H,48,53)(H,49,54)(H,50,55)/t30-,41-,42-/m0/s1
InChIKey
VERVGKAECMANOP-FUQMUDBGSA-N
Compound name
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxybutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

774.39923 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.40651 277.2
[M+Na]+ 797.38845 268.0
[M-H]- 773.39195 282.1
[M+NH4]+ 792.43305 275.5
[M+K]+ 813.36239 269.1
[M+H-H2O]+ 757.39649 268.6
[M+HCOO]- 819.39743 285.0
[M+CH3COO]- 833.41308 302.1
[M+Na-2H]- 795.37390 296.7
[M]+ 774.39868 315.9
[M]- 774.39978 315.9
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.