CID 480844

(1-{5-[2-(9h-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-propanoylamino]-1-hydroxymethyl-pentylcarbamoyl}-2-phenyl-ethyl)-carbamic acid 9h-fluoren-9-ylmethyl ester

Structural Information

Molecular Formula
C54H54N4O7
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NCCCC[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)NC(=O)OCC6C7=CC=CC=C7C8=CC=CC=C68
InChI
InChI=1S/C54H54N4O7/c59-33-38(56-52(61)50(32-37-19-5-2-6-20-37)58-54(63)65-35-48-45-28-13-9-24-41(45)42-25-10-14-29-46(42)48)21-15-16-30-55-51(60)49(31-36-17-3-1-4-18-36)57-53(62)64-34-47-43-26-11-7-22-39(43)40-23-8-12-27-44(40)47/h1-14,17-20,22-29,38,47-50,59H,15-16,21,30-35H2,(H,55,60)(H,56,61)(H,57,62)(H,58,63)/t38-,49-,50-/m0/s1
InChIKey
ZITDSTYKIXJNAT-XCJREEFVSA-N
Compound name
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

870.39923 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.40651 282.5
[M+Na]+ 893.38845 291.6
[M-H]- 869.39195 288.9
[M+NH4]+ 888.43305 289.0
[M+K]+ 909.36239 289.4
[M+H-H2O]+ 853.39649 264.2
[M+HCOO]- 915.39743 289.4
[M+CH3COO]- 929.41308 291.7
[M+Na-2H]- 891.37390 304.6
[M]+ 870.39868 327.8
[M]- 870.39978 327.8
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.