CID 5459984

Methanofuranate(4-)

Structural Information

Molecular Formula
C34H44N4O15
SMILES
C1=CC(=CC=C1CCNC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H]([C@@H](CCC(=O)O)C(=O)O)C(=O)O)OCC2=COC(=C2)CN
InChI
InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t23-,24+,25-,26-/m0/s1
InChIKey
CKRUWFDORAQSRC-QYOOZWMWSA-N
Compound name
(3R,4S)-7-[[(1S)-4-[[(1S)-4-[2-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

43
References

169
Patents

748.28033 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.28761 264.8
[M+Na]+ 771.26955 270.5
[M+NH4]+ 766.31415 270.1
[M+K]+ 787.24349 264.2
[M-H]- 747.27305 263.9
[M+Na-2H]- 769.25500 285.6
[M]+ 748.27978 268.5
[M]- 748.28088 268.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe