CID 46883528

Carriebowmide sulfone

Structural Information

Molecular Formula
C46H68N6O10S
SMILES
CCC[C@@H]1[C@@H](C(=O)O[C@@H](C(=O)N([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N1)C)CC(C)C)C)CC2=CC=CC=C2)CCS(=O)(=O)C)CC3=CC=CC=C3)C)C(C)C)C
InChI
InChI=1S/C46H68N6O10S/c1-11-18-34-30(6)46(59)62-39(29(4)5)45(58)52(9)38(27-33-21-16-13-17-22-33)43(56)49-35(23-24-63(10,60)61)41(54)50-36(26-32-19-14-12-15-20-32)44(57)51(8)37(25-28(2)3)42(55)47-31(7)40(53)48-34/h12-17,19-22,28-31,34-39H,11,18,23-27H2,1-10H3,(H,47,55)(H,48,53)(H,49,56)(H,50,54)/t30-,31-,34+,35-,36-,37-,38+,39+/m0/s1
InChIKey
KSNLKLIQGHRTKX-ARSHIWEASA-N
Compound name
(2R,5R,8S,11S,14S,17S,20R,21S)-5,11-dibenzyl-4,13,17,21-tetramethyl-14-(2-methylpropyl)-8-(2-methylsulfonylethyl)-2-propan-2-yl-20-propyl-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

896.47174 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.47902 288.0
[M+Na]+ 919.46096 295.1
[M-H]- 895.46446 279.5
[M+NH4]+ 914.50556 286.5
[M+K]+ 935.43490 265.2
[M+H-H2O]+ 879.46900 260.5
[M+HCOO]- 941.46994 287.3
[M+CH3COO]- 955.48559 305.1
[M+Na-2H]- 917.44641 294.2
[M]+ 896.47119 301.3
[M]- 896.47229 301.3
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

No patent data available for this compound.