CID 447527

Ru83876

Structural Information

Molecular Formula
C30H35N3O9P2
SMILES
CC(=O)N[C@@H](CC1=CC(=C(C=C1)P(=O)(O)O)P(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)/t25-,26-/m0/s1
InChIKey
WCMLXBUNHNAMNH-UIOOFZCWSA-N
Compound name
[4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-phosphonophenyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

643.1849 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.19218 243.3
[M+Na]+ 666.17412 238.4
[M-H]- 642.17762 246.9
[M+NH4]+ 661.21872 238.6
[M+K]+ 682.14806 245.7
[M+H-H2O]+ 626.18216 228.6
[M+HCOO]- 688.18310 259.9
[M+CH3COO]- 702.19875 262.6
[M+Na-2H]- 664.15957 237.3
[M]+ 643.18435 235.9
[M]- 643.18545 235.9
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

patents stripe