CID 131752318

Bn-ncc-1

Structural Information

Molecular Formula
C37H40N4O11
SMILES
CC1=C(C(=O)NC1CC2=C(C(=C(N2)C3C(C(=O)C4=C3NC(=C4C)CC5=C(C(=C(N5)C=O)C)CCOC(=O)CC(=O)O)C(=O)O)CCC(=O)O)C)C=C
InChI
InChI=1S/C37H40N4O11/c1-6-19-15(2)23(41-36(19)49)11-22-17(4)21(7-8-27(43)44)33(39-22)31-32(37(50)51)35(48)30-18(5)24(40-34(30)31)12-25-20(16(3)26(14-42)38-25)9-10-52-29(47)13-28(45)46/h6,14,23,31-32,38-40H,1,7-13H2,2-5H3,(H,41,49)(H,43,44)(H,45,46)(H,50,51)
InChIKey
GVQYIMKPSDOTAH-UHFFFAOYSA-N
Compound name
2-[[3-[2-(2-carboxyacetyl)oxyethyl]-5-formyl-4-methyl-1H-pyrrol-2-yl]methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

716.26935 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.27663 245.0
[M+Na]+ 739.25857 252.2
[M-H]- 715.26207 245.6
[M+NH4]+ 734.30317 247.9
[M+K]+ 755.23251 253.7
[M+H-H2O]+ 699.26661 227.8
[M+HCOO]- 761.26755 249.1
[M+CH3COO]- 775.28320 252.5
[M+Na-2H]- 737.24402 241.0
[M]+ 716.26880 258.8
[M]- 716.26990 258.8
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