CID 85981964

1-aziridinecarboxamide, 2-methyl-n-(2-methyl-5-(((1,3-bis((3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-eicosafluoro-11-(trifluoromethyl)dodecyl)thio)-2-propoxy)carbonyl)amino)phenyl)-

Structural Information

Molecular Formula
C41H27F46N3O3S2
SMILES
CC1CN1C(=O)NC2=C(C=CC(=C2)NC(=O)OC(CSCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CSCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C
InChI
InChI=1S/C41H27F46N3O3S2/c1-13-3-4-15(9-17(13)89-18(91)90-10-14(90)2)88-19(92)93-16(11-94-7-5-20(42,43)24(48,49)28(56,57)32(64,65)36(72,73)34(68,69)30(60,61)26(52,53)22(46,38(76,77)78)39(79,80)81)12-95-8-6-21(44,45)25(50,51)29(58,59)33(66,67)37(74,75)35(70,71)31(62,63)27(54,55)23(47,40(82,83)84)41(85,86)87/h3-4,9,14,16H,5-8,10-12H2,1-2H3,(H,88,92)(H,89,91)
InChIKey
KGMRHDNQVLRBQY-UHFFFAOYSA-N
Compound name
1,3-bis[[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl]sulfanyl]propan-2-yl N-[4-methyl-3-[(2-methylaziridine-1-carbonyl)amino]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1547.0759 Da
Monoisotopic Mass

19.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1548.0832 327.8
[M+Na]+ 1570.0651 328.2
[M-H]- 1546.0686 339.0
[M+NH4]+ 1565.1097 336.6
[M+K]+ 1586.0391 340.0
[M+H-H2O]+ 1530.0732 318.8
[M+HCOO]- 1592.0741 332.7
[M+CH3COO]- 1606.0898 284.7
[M+Na-2H]- 1568.0506 326.9
[M]+ 1547.0754 321.0
[M]- 1547.0764 321.0
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.