CID 492975

Schembl6777371

Structural Information

Molecular Formula
C17H19N5O4S
SMILES
C1=CC(=CC(=C1)N=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C2=CC=CS2
InChI
InChI=1S/C17H19N5O4S/c18-17(19)21-11-4-1-3-10(7-11)16(26)20-9-14(23)22-12(8-15(24)25)13-5-2-6-27-13/h1-7,12H,8-9H2,(H,20,26)(H,22,23)(H,24,25)(H4,18,19,21)
InChIKey
ZFUWWCVQJXZHNO-UHFFFAOYSA-N
Compound name
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

389.11578 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.12306 189.3
[M+Na]+ 412.10500 189.8
[M-H]- 388.10850 194.2
[M+NH4]+ 407.14960 199.4
[M+K]+ 428.07894 187.3
[M+H-H2O]+ 372.11304 179.9
[M+HCOO]- 434.11398 208.0
[M+CH3COO]- 448.12963 228.6
[M+Na-2H]- 410.09045 186.5
[M]+ 389.11523 186.6
[M]- 389.11633 186.6
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.