CID 491050

(2s)-2-[[2-(3-furyl)-1-(hydroxymethyl[?]yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1h-indol-3-yl)propanoic acid

Structural Information

Molecular Formula
C32H30N4O6
SMILES
C1CC23C1[C@H]([C@H](C2C3)CO)N4C5=C(C=C(C=C5)C(=O)N[C@@H](CC6=CNC7=C6C=C(C=C7)O)C(=O)O)N=C4C8=COC=C8
InChI
InChI=1S/C32H30N4O6/c37-14-21-23-12-32(23)7-5-22(32)28(21)36-27-4-1-16(9-25(27)34-29(36)17-6-8-42-15-17)30(39)35-26(31(40)41)10-18-13-33-24-3-2-19(38)11-20(18)24/h1-4,6,8-9,11,13,15,21-23,26,28,33,37-38H,5,7,10,12,14H2,(H,35,39)(H,40,41)/t21-,22?,23?,26-,28-,32?/m0/s1
InChIKey
NIPPUOHKTLLTNS-LTSYQCSDSA-N
Compound name
(2S)-2-[[2-(furan-3-yl)-1-[(4S,5R)-4-(hydroxymethyl)-5-tricyclo[4.2.0.01,3]octanyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.21655 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.22383 214.2
[M+Na]+ 589.20577 218.6
[M-H]- 565.20927 225.2
[M+NH4]+ 584.25037 212.2
[M+K]+ 605.17971 216.6
[M+H-H2O]+ 549.21381 207.2
[M+HCOO]- 611.21475 223.5
[M+CH3COO]- 625.23040 219.7
[M+Na-2H]- 587.19122 208.2
[M]+ 566.21600 229.2
[M]- 566.21710 229.2
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.