CID 19882956

73167-98-3

Structural Information

Molecular Formula
C31H41N9O5
SMILES
COC1=CC(=CC2=CC=CC=C21)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C31H41N9O5/c1-44-26-18-22(17-21-11-5-6-12-23(21)26)38-27(41)24(13-7-15-36-29(32)33)39-28(42)25(14-8-16-37-30(34)35)40-31(43)45-19-20-9-3-2-4-10-20/h2-6,9-12,17-18,24-25H,7-8,13-16,19H2,1H3,(H,38,41)(H,39,42)(H,40,43)(H4,32,33,36)(H4,34,35,37)
InChIKey
UGENMPCCAUJPMX-UHFFFAOYSA-N
Compound name
benzyl N-[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-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

45
Patents

619.32306 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.33034 246.2
[M+Na]+ 642.31228 248.8
[M-H]- 618.31578 246.4
[M+NH4]+ 637.35688 249.6
[M+K]+ 658.28622 248.1
[M+H-H2O]+ 602.32032 226.4
[M+HCOO]- 664.32126 250.6
[M+CH3COO]- 678.33691 291.0
[M+Na-2H]- 640.29773 283.2
[M]+ 619.32251 286.9
[M]- 619.32361 286.9
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

patents stripe