CID 3071397

Brn 5231461

Structural Information

Molecular Formula
C47H57F3N12O12S
SMILES
CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CNC(=O)CCC(=O)NC6=CC=C(C=C6)C7(N=N7)C(F)(F)F)O)C)C(C)O
InChI
InChI=1S/C47H57F3N12O12S/c1-21-37(67)55-30-16-28-27-7-5-6-8-29(27)58-43(28)75-19-32(44(73)62-18-26(64)15-33(62)41(71)53-21)57-42(72)36(23(3)63)59-38(68)22(2)52-40(70)31(56-39(30)69)17-45(4,74)20-51-34(65)13-14-35(66)54-25-11-9-24(10-12-25)46(60-61-46)47(48,49)50/h5-12,21-23,26,30-33,36,58,63-64,74H,13-20H2,1-4H3,(H,51,65)(H,52,70)(H,53,71)(H,54,66)(H,55,67)(H,56,69)(H,57,72)(H,59,68)
InChIKey
CDKRLLOAOHGYMV-UHFFFAOYSA-N
Compound name
N-[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]-N'-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1070.3892 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1071.3965 292.5
[M+Na]+ 1093.3784 301.2
[M-H]- 1069.3819 280.6
[M+NH4]+ 1088.4230 290.2
[M+K]+ 1109.3524 276.8
[M+H-H2O]+ 1053.3865 259.7
[M+HCOO]- 1115.3874 290.5
[M+CH3COO]- 1129.4031 292.5
[M+Na-2H]- 1091.3639 283.5
[M]+ 1070.3887 303.4
[M]- 1070.3897 303.4
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.