CID 91820309

Methanofuran b

Structural Information

Molecular Formula
C29H39N5O11
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(=O)O)N)OCC2=COC(=C2)CN
InChI
InChI=1S/C29H39N5O11/c30-14-20-13-18(16-45-20)15-44-19-3-1-17(2-4-19)11-12-32-24(35)9-6-22(28(40)41)34-26(37)10-7-23(29(42)43)33-25(36)8-5-21(31)27(38)39/h1-4,13,16,21-23H,5-12,14-15,30-31H2,(H,32,35)(H,33,36)(H,34,37)(H,38,39)(H,40,41)(H,42,43)/t21-,22-,23-/m0/s1
InChIKey
XXCHLLISXXYZOH-VABKMULXSA-N
Compound name
(2S)-2-amino-5-[[(1S)-4-[[(1S)-4-[2-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

633.2646 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.27188 248.9
[M+Na]+ 656.25382 248.8
[M-H]- 632.25732 251.0
[M+NH4]+ 651.29842 251.3
[M+K]+ 672.22776 249.6
[M+H-H2O]+ 616.26186 230.5
[M+HCOO]- 678.26280 252.4
[M+CH3COO]- 692.27845 275.2
[M+Na-2H]- 654.23927 277.7
[M]+ 633.26405 278.0
[M]- 633.26515 278.0
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.