CID 3003568

Sqwrnuctbuhipb-qfipxvfzsa-n

Structural Information

Molecular Formula
C27H26N6O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC(=C(C=C4)O)N=[N+]=[N-])C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C27H26N6O5/c28-32-31-21-12-16(6-9-24(21)34)13-22(27(36)37)30-26(35)17-7-8-23-20(14-17)29-25(18-10-11-38-15-18)33(23)19-4-2-1-3-5-19/h6-12,14-15,19,22,34H,1-5,13H2,(H,30,35)(H,36,37)/t22-/m0/s1
InChIKey
SQWRNUCTBUHIPB-QFIPXVFZSA-N
Compound name
(2S)-3-(3-azido-4-hydroxyphenyl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

514.1965 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.20378 215.3
[M+Na]+ 537.18572 215.4
[M-H]- 513.18922 227.0
[M+NH4]+ 532.23032 218.5
[M+K]+ 553.15966 207.4
[M+H-H2O]+ 497.19376 208.3
[M+HCOO]- 559.19470 235.0
[M+CH3COO]- 573.21035 243.3
[M+Na-2H]- 535.17117 217.6
[M]+ 514.19595 211.6
[M]- 514.19705 211.6
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.