CID 159284

Triostin c

Structural Information

Molecular Formula
C54H70N12O12S2
SMILES
CC1C(=O)N(C2CSSCC(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)C
InChI
InChI=1S/C54H70N12O12S2/c1-27(2)29(5)43-53(75)77-23-39(61-45(67)37-21-55-33-17-13-15-19-35(33)59-37)47(69)57-32(8)50(72)64(10)42-26-80-79-25-41(51(73)65(43)11)63(9)49(71)31(7)58-48(70)40(24-78-54(76)44(30(6)28(3)4)66(12)52(42)74)62-46(68)38-22-56-34-18-14-16-20-36(34)60-38/h13-22,27-32,39-44H,23-26H2,1-12H3,(H,57,69)(H,58,70)(H,61,67)(H,62,68)
InChIKey
AAKHBCYMJPWUTO-UHFFFAOYSA-N
Compound name
N-[2,4,12,15,17,25-hexamethyl-11,24-bis(3-methylbutan-2-yl)-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

1142.4678 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1143.4751 334.6
[M+Na]+ 1165.4570 342.1
[M+NH4]+ 1160.5016 339.6
[M+K]+ 1181.4310 341.4
[M-H]- 1141.4605 335.9
[M+Na-2H]- 1163.4425 354.0
[M]+ 1142.4673 339.0
[M]- 1142.4683 339.0
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.