CID 102514970

Thiocoraline dithiol

Structural Information

Molecular Formula
C48H58N10O12S6
SMILES
CN1[C@@H](C(=O)N([C@@H](C(=O)SC[C@@H](C(=O)NCC(=O)N([C@@H](C(=O)N([C@@H](C(=O)SC[C@@H](C(=O)NCC1=O)NC(=O)C2=NC3=CC=CC=C3C=C2O)CSC)C)CS)C)NC(=O)C4=NC5=CC=CC=C5C=C4O)CSC)C)CS
InChI
InChI=1S/C48H58N10O12S6/c1-55-31(19-71)45(67)57(3)33(23-73-5)47(69)75-22-30(54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40)42(64)50-18-38(62)56(2)32(20-72)46(68)58(4)34(24-74-6)48(70)76-21-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39/h7-16,29-34,59-60,71-72H,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
ZHCCHTJVOZJYMH-XLTUSUNSSA-N
Compound name
3-hydroxy-N-[(3R,6S,12R,16R,19S,25R)-25-[(3-hydroxyquinoline-2-carbonyl)amino]-4,7,17,20-tetramethyl-3,16-bis(methylsulfanylmethyl)-2,5,8,11,15,18,21,24-octaoxo-6,19-bis(sulfanylmethyl)-1,14-dithia-4,7,10,17,20,23-hexazacyclohexacos-12-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1158.256 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1159.2633 310.5
[M+Na]+ 1181.2452 317.7
[M+NH4]+ 1176.2898 314.4
[M+K]+ 1197.2192 315.5
[M-H]- 1157.2487 309.9
[M+Na-2H]- 1179.2307 333.1
[M]+ 1158.2555 313.6
[M]- 1158.2565 313.6
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.