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

literature stripe

Patent stripe

patents stripe