CID 11661758

Denibulin

Structural Information

Molecular Formula
C18H19N5O3S
SMILES
C[C@@H](C(=O)NC1=CC=C(C=C1)SC2=CC3=C(C=C2)N=C(N3)NC(=O)OC)N
InChI
InChI=1S/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)/t10-/m0/s1
InChIKey
GAOHLWCIAJNSEE-JTQLQIEISA-N
Compound name
methyl N-[6-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

134
Patents

385.12085 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.12813 186.9
[M+Na]+ 408.11007 195.7
[M+NH4]+ 403.15467 191.7
[M+K]+ 424.08401 191.6
[M-H]- 384.11357 189.4
[M+Na-2H]- 406.09552 191.7
[M]+ 385.12030 188.8
[M]- 385.12140 188.8
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