CID 480842

[1-{3-[2-(9h-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitro-phenyl)-propanoylamino]-1-hydroxymethyl-propylcarbamoyl}-2-(4-nitro-phenyl)-ethyl]-carbamic acid 9h-fluoren-9-ylmethyl ester

Structural Information

Molecular Formula
C52H48N6O11
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC=C(C=C4)[N+](=O)[O-])C(=O)NCC[C@@H](CO)NC(=O)[C@H](CC5=CC=C(C=C5)[N+](=O)[O-])NC(=O)OCC6C7=CC=CC=C7C8=CC=CC=C68
InChI
InChI=1S/C52H48N6O11/c59-29-34(54-50(61)48(28-33-19-23-36(24-20-33)58(66)67)56-52(63)69-31-46-43-15-7-3-11-39(43)40-12-4-8-16-44(40)46)25-26-53-49(60)47(27-32-17-21-35(22-18-32)57(64)65)55-51(62)68-30-45-41-13-5-1-9-37(41)38-10-2-6-14-42(38)45/h1-24,34,45-48,59H,25-31H2,(H,53,60)(H,54,61)(H,55,62)(H,56,63)/t34-,47-,48-/m0/s1
InChIKey
UVHCQYIROBLAME-LBWDYAGESA-N
Compound name
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoyl]amino]-1-hydroxybutan-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

932.33813 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.34541 256.4
[M+Na]+ 955.32735 264.3
[M-H]- 931.33085 267.0
[M+NH4]+ 950.37195 265.7
[M+K]+ 971.30129 265.2
[M+H-H2O]+ 915.33539 240.4
[M+HCOO]- 977.33633 266.4
[M+CH3COO]- 991.35198 304.8
[M+Na-2H]- 953.31280 299.2
[M]+ 932.33758 324.4
[M]- 932.33868 324.4
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.