CID 480839

(1-{3-[2-(9h-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-1-yl-propanoylamino]-1-hydroxymethyl-propylcarbamoyl}-2-naphthalen-1-yl-ethyl)-carbamic acid 9h-fluoren-9-ylmethyl ester

Structural Information

Molecular Formula
C60H54N4O7
SMILES
C1=CC=C2C(=C1)C=CC=C2C[C@@H](C(=O)NCC[C@@H](CO)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)NC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57)NC(=O)OCC8C9=CC=CC=C9C1=CC=CC=C81
InChI
InChI=1S/C60H54N4O7/c65-35-42(62-58(67)56(34-41-20-14-18-39-16-2-4-22-44(39)41)64-60(69)71-37-54-51-29-11-7-25-47(51)48-26-8-12-30-52(48)54)31-32-61-57(66)55(33-40-19-13-17-38-15-1-3-21-43(38)40)63-59(68)70-36-53-49-27-9-5-23-45(49)46-24-6-10-28-50(46)53/h1-30,42,53-56,65H,31-37H2,(H,61,66)(H,62,67)(H,63,68)(H,64,69)/t42-,55-,56-/m0/s1
InChIKey
WBSNADLLYSEAJP-GINOBYDQSA-N
Compound name
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-1-ylpropanoyl]amino]-1-hydroxybutan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

942.39923 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.40651 286.6
[M+Na]+ 965.38845 297.3
[M-H]- 941.39195 294.2
[M+NH4]+ 960.43305 294.1
[M+K]+ 981.36239 294.5
[M+H-H2O]+ 925.39649 266.9
[M+HCOO]- 987.39743 294.4
[M+CH3COO]- 1001.4131 296.5
[M+Na-2H]- 963.37390 308.3
[M]+ 942.39868 336.4
[M]- 942.39978 336.4
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.