CID 383819

Nsc672435

Structural Information

Molecular Formula
C44H53N7O8
SMILES
CC(C)(C)OC(=O)NCCCCC(C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
InChI
InChI=1S/C44H53N7O8/c1-44(2,3)59-42(56)46-21-11-10-19-35(41(55)51-22-12-20-37(51)40(54)48-25-38(45)52)49-39(53)36(23-27-24-47-34-18-9-8-13-28(27)34)50-43(57)58-26-33-31-16-6-4-14-29(31)30-15-5-7-17-32(30)33/h4-9,13-18,24,33,35-37,47H,10-12,19-23,25-26H2,1-3H3,(H2,45,52)(H,46,56)(H,48,54)(H,49,53)(H,50,57)
InChIKey
HGEAPJQFWJZLFY-UHFFFAOYSA-N
Compound name
tert-butyl N-[6-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

807.39557 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.40285 268.4
[M+Na]+ 830.38479 273.7
[M-H]- 806.38829 271.3
[M+NH4]+ 825.42939 272.6
[M+K]+ 846.35873 275.1
[M+H-H2O]+ 790.39283 246.4
[M+HCOO]- 852.39377 273.1
[M+CH3COO]- 866.40942 275.8
[M+Na-2H]- 828.37024 284.6
[M]+ 807.39502 305.1
[M]- 807.39612 305.1
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.