CID 383817

Nsc672433

Structural Information

Molecular Formula
C44H50N8O9
SMILES
C1CCNOC(=O)CC[C@H](C(=O)NC(C(=O)NC(C1)C(=O)N2CCCC2C(=O)NCC(=O)N)CC3=CNC4=CC=CC=C43)NC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57
InChI
InChI=1S/C44H50N8O9/c45-38(53)24-47-42(57)37-17-9-21-52(37)43(58)35-16-7-8-20-48-61-39(54)19-18-34(40(55)50-36(41(56)49-35)22-26-23-46-33-15-6-5-10-27(26)33)51-44(59)60-25-32-30-13-3-1-11-28(30)29-12-2-4-14-31(29)32/h1-6,10-15,23,32,34-37,46,48H,7-9,16-22,24-25H2,(H2,45,53)(H,47,57)(H,49,56)(H,50,55)(H,51,59)/t34-,35?,36?,37?/m1/s1
InChIKey
SILIGTWWNBSTBB-SGFCCVKTSA-N
Compound name
9H-fluoren-9-ylmethyl N-[(13R)-7-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidine-1-carbonyl]-10-(1H-indol-3-ylmethyl)-9,12,16-trioxo-1-oxa-2,8,11-triazacyclohexadec-13-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

834.37006 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.37734 272.4
[M+Na]+ 857.35928 277.3
[M-H]- 833.36278 267.1
[M+NH4]+ 852.40388 272.7
[M+K]+ 873.33322 271.8
[M+H-H2O]+ 817.36732 244.2
[M+HCOO]- 879.36826 273.3
[M+CH3COO]- 893.38391 276.0
[M+Na-2H]- 855.34473 274.4
[M]+ 834.36951 293.2
[M]- 834.37061 293.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.