CID 7408178

80745-10-4

Structural Information

Molecular Formula
C16H26N4O5S
SMILES
CC1=CC(=C(C(=C1S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)N)N)C)C)OC
InChI
InChI=1S/C16H26N4O5S/c1-9-8-13(25-4)10(2)11(3)14(9)26(23,24)20-16(18)19-7-5-6-12(17)15(21)22/h8,12H,5-7,17H2,1-4H3,(H,21,22)(H3,18,19,20)/t12-/m0/s1
InChIKey
FUSAEZSSVDNYPO-LBPRGKRZSA-N
Compound name
(2S)-2-amino-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

386.16238 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.16966 189.3
[M+Na]+ 409.15160 192.9
[M-H]- 385.15510 191.3
[M+NH4]+ 404.19620 199.4
[M+K]+ 425.12554 190.5
[M+H-H2O]+ 369.15964 181.0
[M+HCOO]- 431.16058 205.4
[M+CH3COO]- 445.17623 230.0
[M+Na-2H]- 407.13705 186.4
[M]+ 386.16183 191.5
[M]- 386.16293 191.5
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