CID 11555892

200190-89-2

Structural Information

Molecular Formula
C27H36N4O7S
SMILES
CC1=C(C(=C(C2=C1OC(C2)(C)C)C)S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)NC(=O)OCC3=CC=CC=C3)N)C
InChI
InChI=1S/C27H36N4O7S/c1-16-17(2)23(18(3)20-14-27(4,5)38-22(16)20)39(35,36)31-25(28)29-13-9-12-21(24(32)33)30-26(34)37-15-19-10-7-6-8-11-19/h6-8,10-11,21H,9,12-15H2,1-5H3,(H,30,34)(H,32,33)(H3,28,29,31)/t21-/m0/s1
InChIKey
YBLFBAMLWBGRMI-NRFANRHFSA-N
Compound name
(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.23047 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.23775 232.6
[M+Na]+ 583.21969 233.8
[M-H]- 559.22319 238.8
[M+NH4]+ 578.26429 238.8
[M+K]+ 599.19363 233.4
[M+H-H2O]+ 543.22773 225.4
[M+HCOO]- 605.22867 245.0
[M+CH3COO]- 619.24432 261.5
[M+Na-2H]- 581.20514 232.1
[M]+ 560.22992 238.9
[M]- 560.23102 238.9
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.