CID 90477339

80479-91-0

Structural Information

Molecular Formula
C37H53N13O6
SMILES
COC1=CC(=CC2=CC=CC=C21)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C37H53N13O6/c1-55-30-21-25(20-24-12-5-6-13-26(24)30)47-31(51)27(14-7-17-44-34(38)39)48-32(52)28(15-8-18-45-35(40)41)49-33(53)29(16-9-19-46-36(42)43)50-37(54)56-22-23-10-3-2-4-11-23/h2-6,10-13,20-21,27-29H,7-9,14-19,22H2,1H3,(H,47,51)(H,48,52)(H,49,53)(H,50,54)(H4,38,39,44)(H4,40,41,45)(H4,42,43,46)/t27-,28-,29-/m0/s1
InChIKey
SEJXGOQNWOPDQZ-AWCRTANDSA-N
Compound name
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

775.4242 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.43148 268.0
[M+Na]+ 798.41342 266.8
[M-H]- 774.41692 269.4
[M+NH4]+ 793.45802 270.7
[M+K]+ 814.38736 270.0
[M+H-H2O]+ 758.42146 246.8
[M+HCOO]- 820.42240 270.8
[M+CH3COO]- 834.43805 273.3
[M+Na-2H]- 796.39887 312.3
[M]+ 775.42365 310.9
[M]- 775.42475 310.9
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.