CID 91827369

Cym-2503

Structural Information

Molecular Formula
C44H55N5O7
SMILES
CC1=CC(=O)NC2=C1C=CC(=C2)NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC3CCCCC3)NC(=O)OCC4C5C=CC=CC5C6=CC=CC=C46
InChI
InChI=1S/C44H55N5O7/c1-27-23-39(50)47-37-25-29(20-21-30(27)37)46-40(51)36(19-12-22-45-42(53)56-44(2,3)4)48-41(52)38(24-28-13-6-5-7-14-28)49-43(54)55-26-35-33-17-10-8-15-31(33)32-16-9-11-18-34(32)35/h8-11,15-18,20-21,23,25,28,31,33,35-36,38H,5-7,12-14,19,22,24,26H2,1-4H3,(H,45,53)(H,46,51)(H,47,50)(H,48,52)(H,49,54)/t31?,33?,35?,36-,38-/m0/s1
InChIKey
DSRPDMJWEFCXMI-GHKFOJCISA-N
Compound name
tert-butyl N-[(4S)-4-[[(2S)-2-(9,9a-dihydro-4aH-fluoren-9-ylmethoxycarbonylamino)-3-cyclohexylpropanoyl]amino]-5-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-5-oxopentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

765.41016 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.41744 266.8
[M+Na]+ 788.39938 258.0
[M-H]- 764.40288 271.6
[M+NH4]+ 783.44398 261.5
[M+K]+ 804.37332 257.7
[M+H-H2O]+ 748.40742 256.0
[M+HCOO]- 810.40836 271.1
[M+CH3COO]- 824.42401 299.6
[M+Na-2H]- 786.38483 290.4
[M]+ 765.40961 300.5
[M]- 765.41071 300.5
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.