CID 439365

Formylmethanofuran

Structural Information

Molecular Formula
C35H44N4O16
SMILES
C1=CC(=CC=C1CCNC(=O)CC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)NC(=O)CCC(C(CCC(=O)O)C(=O)O)C(=O)O)OCC2=COC(=C2)CNC=O
InChI
InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t24?,25?,26-,27-/m1/s1
InChIKey
RGBIJPWAWLXPOC-ATEVHTGXSA-N
Compound name
7-[[(1R)-1-carboxy-4-[[(1R)-1-carboxy-4-[2-[4-[[5-(formamidomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

66
Patents

776.2752 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.28248 269.3
[M+Na]+ 799.26442 275.1
[M+NH4]+ 794.30902 274.7
[M+K]+ 815.23836 268.7
[M-H]- 775.26792 268.6
[M+Na-2H]- 797.24987 290.7
[M]+ 776.27465 273.2
[M]- 776.27575 273.2
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.