CID 70698112

Thiocoraline

Structural Information

Molecular Formula
C48H56N10O12S6
SMILES
CN1[C@@H]2CSSC[C@H](C(=O)N([C@@H](C(=O)SC[C@@H](C(=O)NCC1=O)NC(=O)C3=NC4=CC=CC=C4C=C3O)CSC)C)N(C(=O)CNC(=O)[C@H](CSC(=O)[C@H](N(C2=O)C)CSC)NC(=O)C5=NC6=CC=CC=C6C=C5O)C
InChI
InChI=1S/C48H56N10O12S6/c1-55-31-23-75-76-24-32(46(68)58(4)34(22-72-6)48(70)74-19-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39)56(2)38(62)18-50-42(64)30(20-73-47(69)33(21-71-5)57(3)45(31)67)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/t29-,30-,31+,32+,33+,34+/m0/s1
InChIKey
UPGGKUQISSWRJJ-XLTUSUNSSA-N
Compound name
3-hydroxy-N-[(1S,7R,11R,14S,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

30
References

7675
Patents

1156.2404 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1157.2477 313.4
[M+Na]+ 1179.2296 320.7
[M+NH4]+ 1174.2742 317.3
[M+K]+ 1195.2036 319.0
[M-H]- 1155.2331 313.2
[M+Na-2H]- 1177.2151 333.7
[M]+ 1156.2399 316.6
[M]- 1156.2409 316.6
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