CID 3627108

1442-79-1

Structural Information

Molecular Formula
C28H33N7O5
SMILES
C1=CC=C(C=C1)COC(=O)NCC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C28H33N7O5/c29-27(30)31-14-6-11-23(26(38)34-22-13-12-20-9-4-5-10-21(20)15-22)35-25(37)17-32-24(36)16-33-28(39)40-18-19-7-2-1-3-8-19/h1-5,7-10,12-13,15,23H,6,11,14,16-18H2,(H,32,36)(H,33,39)(H,34,38)(H,35,37)(H4,29,30,31)
InChIKey
BUJDKLNYZGJQFD-UHFFFAOYSA-N
Compound name
benzyl N-[2-[[2-[[5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

547.25433 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.26161 223.5
[M+Na]+ 570.24355 219.4
[M-H]- 546.24705 228.9
[M+NH4]+ 565.28815 225.6
[M+K]+ 586.21749 219.3
[M+H-H2O]+ 530.25159 211.6
[M+HCOO]- 592.25253 245.8
[M+CH3COO]- 606.26818 269.0
[M+Na-2H]- 568.22900 224.1
[M]+ 547.25378 221.0
[M]- 547.25488 221.0
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.