CID 9827266

Sb-208651

Structural Information

Molecular Formula
C28H29N5O4
SMILES
CN(C1=CC=C(C=C1)C(=N)N)C(=O)C2=CC3=C(CN(C(=O)C(N3)CC(=O)O)CCC4=CC=CC=C4)C=C2
InChI
InChI=1S/C28H29N5O4/c1-32(22-11-9-19(10-12-22)26(29)30)27(36)20-7-8-21-17-33(14-13-18-5-3-2-4-6-18)28(37)24(16-25(34)35)31-23(21)15-20/h2-12,15,24,31H,13-14,16-17H2,1H3,(H3,29,30)(H,34,35)
InChIKey
WCZAIWWFRSMLCO-UHFFFAOYSA-N
Compound name
2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

499.22195 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.22923 221.5
[M+Na]+ 522.21117 228.8
[M+NH4]+ 517.25577 223.7
[M+K]+ 538.18511 225.3
[M-H]- 498.21467 225.0
[M+Na-2H]- 520.19662 225.1
[M]+ 499.22140 223.0
[M]- 499.22250 223.0
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.