CID 491012

(2s)-2-[[1-cyclohexyl-2-(4-methylthiadiazol-5-yl)benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula
C27H26N6O4S
SMILES
CC1=C(SN=N1)C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)N[C@@H](C5=CNC6=C5C=C(C=C6)O)C(=O)O
InChI
InChI=1S/C27H26N6O4S/c1-14-24(38-32-31-14)25-29-21-11-15(7-10-22(21)33(25)16-5-3-2-4-6-16)26(35)30-23(27(36)37)19-13-28-20-9-8-17(34)12-18(19)20/h7-13,16,23,28,34H,2-6H2,1H3,(H,30,35)(H,36,37)/t23-/m0/s1
InChIKey
BSTNUYBMTAZSKD-QHCPKHFHSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(4-methylthiadiazol-5-yl)benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1H-indol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.17365 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.18093 215.0
[M+Na]+ 553.16287 221.3
[M-H]- 529.16637 222.7
[M+NH4]+ 548.20747 219.5
[M+K]+ 569.13681 215.6
[M+H-H2O]+ 513.17091 208.2
[M+HCOO]- 575.17185 222.3
[M+CH3COO]- 589.18750 221.0
[M+Na-2H]- 551.14832 209.6
[M]+ 530.17310 217.4
[M]- 530.17420 217.4
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.