CID 15088501

Hv-ncc-1

Structural Information

Molecular Formula
C35H42N4O10
SMILES
CC1=C(C(=O)NC1CC2=C(C(=C(N2)C3C(C(=O)C4=C3NC(=C4C)CC5=C(C(=C(N5)C=O)C)CCO)C(=O)OC)CCC(=O)O)C)C(CO)O
InChI
InChI=1S/C35H42N4O10/c1-14-18(8-9-40)23(36-24(14)12-41)11-21-17(4)28-32(38-21)29(30(33(28)46)35(48)49-5)31-19(6-7-26(44)45)15(2)20(37-31)10-22-16(3)27(25(43)13-42)34(47)39-22/h12,22,25,29-30,36-38,40,42-43H,6-11,13H2,1-5H3,(H,39,47)(H,44,45)
InChIKey
INOJDBSSBUQCKE-UHFFFAOYSA-N
Compound name
3-[5-[[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-methoxycarbonyl-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

678.2901 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.29738 244.7
[M+Na]+ 701.27932 252.5
[M-H]- 677.28282 244.1
[M+NH4]+ 696.32392 247.5
[M+K]+ 717.25326 255.1
[M+H-H2O]+ 661.28736 227.7
[M+HCOO]- 723.28830 248.7
[M+CH3COO]- 737.30395 252.1
[M+Na-2H]- 699.26477 239.8
[M]+ 678.28955 256.7
[M]- 678.29065 256.7
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.