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 260.8
[M+Na]+ 815.31102 267.5
[M-H]- 791.31452 259.9
[M+NH4]+ 810.35562 263.3
[M+K]+ 831.28496 272.0
[M+H-H2O]+ 775.31906 246.5
[M+HCOO]- 837.32000 264.1
[M+CH3COO]- 851.33565 267.2
[M+Na-2H]- 813.29647 258.3
[M]+ 792.32125 270.5
[M]- 792.32235 270.5
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.