CID 131752319

Bn-ncc-2

Structural Information

Molecular Formula
C40H48N4O13
SMILES
CC1=C(C(=O)NC1CC2=C(C(=C(N2)C3C(C(=O)C4=C3NC(=C4C)CC5=C(C(=C(N5)C=O)C)CCOC6C(C(C(C(O6)CO)O)O)O)C(=O)O)CCC(=O)O)C)C=C
InChI
InChI=1S/C40H48N4O13/c1-6-19-15(2)23(44-38(19)53)11-22-17(4)21(7-8-28(47)48)32(42-22)30-31(39(54)55)35(50)29-18(5)24(43-33(29)30)12-25-20(16(3)26(13-45)41-25)9-10-56-40-37(52)36(51)34(49)27(14-46)57-40/h6,13,23,27,30-31,34,36-37,40-43,46,49,51-52H,1,7-12,14H2,2-5H3,(H,44,53)(H,47,48)(H,54,55)
InChIKey
KHUYAPOQDBVQNV-UHFFFAOYSA-N
Compound name
6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-2-[[5-formyl-4-methyl-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1H-pyrrol-2-yl]methyl]-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

0
Patents

792.3218 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.32908 272.5
[M+Na]+ 815.31102 277.9
[M+NH4]+ 810.35562 275.1
[M+K]+ 831.28496 277.0
[M-H]- 791.31452 270.0
[M+Na-2H]- 813.29647 272.9
[M]+ 792.32125 273.7
[M]- 792.32235 273.7
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.