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 265.2
[M+Na]+ 799.26442 262.3
[M-H]- 775.26792 270.0
[M+NH4]+ 794.30902 267.0
[M+K]+ 815.23836 261.2
[M+H-H2O]+ 759.27246 245.8
[M+HCOO]- 821.27340 267.8
[M+CH3COO]- 835.28905 294.8
[M+Na-2H]- 797.24987 294.0
[M]+ 776.27465 291.8
[M]- 776.27575 291.8
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

No patent data available for this compound.