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
2
Annotation Hits

10
References

11
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 305.1
[M+Na]+ 1165.4570 312.1
[M-H]- 1141.4605 295.3
[M+NH4]+ 1160.5016 303.7
[M+K]+ 1181.4310 279.6
[M+H-H2O]+ 1125.4651 277.8
[M+HCOO]- 1187.4660 303.9
[M+CH3COO]- 1201.4817 305.7
[M+Na-2H]- 1163.4425 308.2
[M]+ 1142.4673 332.6
[M]- 1142.4683 332.6
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

patents stripe