CID 3078769

Brn 4832799

Structural Information

Molecular Formula
C26H32N2O8
SMILES
CC(C)CC(C(=O)O)N1C(=O)C2C3C=CC(C2C1=O)C4C3C5C4C(=O)N(C5=O)C(CC(C)C)C(=O)O
InChI
InChI=1S/C26H32N2O8/c1-9(2)7-13(25(33)34)27-21(29)17-11-5-6-12(18(17)22(27)30)16-15(11)19-20(16)24(32)28(23(19)31)14(26(35)36)8-10(3)4/h5-6,9-20H,7-8H2,1-4H3,(H,33,34)(H,35,36)
InChIKey
YDNBSEBHAIJMNN-UHFFFAOYSA-N
Compound name
2-[5-(1-carboxy-3-methylbutyl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.21585 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.22313 228.9
[M+Na]+ 523.20507 225.7
[M-H]- 499.20857 225.1
[M+NH4]+ 518.24967 233.1
[M+K]+ 539.17901 228.0
[M+H-H2O]+ 483.21311 220.2
[M+HCOO]- 545.21405 223.6
[M+CH3COO]- 559.22970 253.5
[M+Na-2H]- 521.19052 217.5
[M]+ 500.21530 240.4
[M]- 500.21640 240.4
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.