CID 3018048

2-[[[[5-[[[4-[[(heptadecafluorooctyl)sulfonyl]methylamino]butoxy]carbonyl]amino]-2-methylphenyl]amino]carbonyl]oxy]propyl-2-methylpropenoate

Structural Information

Molecular Formula
C29H30F17N3O8S
SMILES
CC1=C(C=C(C=C1)NC(=O)OCCCCNCS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NC(=O)OC(C)COC(=O)C(=C)C
InChI
InChI=1S/C29H30F17N3O8S/c1-14(2)19(50)56-12-16(4)57-21(52)49-18-11-17(8-7-15(18)3)48-20(51)55-10-6-5-9-47-13-58(53,54)29(45,46)27(40,41)25(36,37)23(32,33)22(30,31)24(34,35)26(38,39)28(42,43)44/h7-8,11,16,47H,1,5-6,9-10,12-13H2,2-4H3,(H,48,51)(H,49,52)
InChIKey
GTJOXUVLBSSMBG-UHFFFAOYSA-N
Compound name
2-[[5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylmethylamino)butoxycarbonylamino]-2-methylphenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

903.1482 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 904.155476 240.7
[M+Na]+ 926.137418 247.4
[M-H]- 902.140924 260.0
[M+NH4]+ 921.182023 259.1
[M+K]+ 942.111358 258.1
[M+H-H2O]+ 886.145460 229.0
[M+HCOO]- 948.146401 247.3
[M+CH3COO]- 962.162051 296.8
[M+Na-2H]- 924.122866 234.8
[M]+ 903.14765142 238.8
[M]- 903.14874858 238.8
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.