CID 93938

58082-65-8

Structural Information

Molecular Formula
C21H31N3O10S
SMILES
CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCCS(=O)(=O)C)C(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C21H31N3O10S/c1-21(2,3)34-20(27)23-17(18(25)33-16-10-8-15(9-11-16)24(28)29)7-5-6-12-22-19(26)32-13-14-35(4,30)31/h8-11,17H,5-7,12-14H2,1-4H3,(H,22,26)(H,23,27)/t17-/m0/s1
InChIKey
AMMIWIHTJFNQDK-KRWDZBQOSA-N
Compound name
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylsulfonylethoxycarbonylamino)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.17303 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.180306 215.5
[M+Na]+ 540.162248 224.7
[M-H]- 516.165754 224.6
[M+NH4]+ 535.206853 228.2
[M+K]+ 556.136188 219.5
[M+H-H2O]+ 500.170290 207.3
[M+HCOO]- 562.171231 225.4
[M+CH3COO]- 576.186881 234.3
[M+Na-2H]- 538.147696 207.1
[M]+ 517.17248142 212.4
[M]- 517.17357858 212.4
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.