CID 485641

N-(4-aminobutyl)-2-[[hydroxy(phenyl)methyl]-isopropyl-(methoxymethyl)-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazole-4-carboxamide

Structural Information

Molecular Formula
C52H54N14O8S6
SMILES
CC1=C2C(=O)NC(C3=NC(=C(S3)COC)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C(=O)NCCCCN)C8=NC(=CS8)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C9=CC=CC=C9)O)C(C)C
InChI
InChI=1S/C52H54N14O8S6/c1-24(2)37-52-66-40(34(80-52)19-74-5)45(72)56-18-36(68)63-41(42(69)26-11-7-6-8-12-26)51-62-33(23-78-51)49-59-30(20-76-49)39-27(13-14-28(57-39)48-61-31(21-77-48)43(70)55-16-10-9-15-53)47-60-32(22-75-47)44(71)58-29(17-35(67)54-4)50-65-38(25(3)79-50)46(73)64-37/h6-8,11-14,20-24,29,37,41-42,69H,9-10,15-19,53H2,1-5H3,(H,54,67)(H,55,70)(H,56,72)(H,58,71)(H,63,68)(H,64,73)
InChIKey
JSIPLFWHTNBGDU-UHFFFAOYSA-N
Compound name
N-(4-aminobutyl)-2-[35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1194.2573 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1195.2646 253.4
[M+Na]+ 1217.2465 270.9
[M-H]- 1193.2500 252.6
[M+NH4]+ 1212.2911 259.9
[M+K]+ 1233.2205 260.9
[M+H-H2O]+ 1177.2546 239.9
[M+HCOO]- 1239.2555 260.4
[M+CH3COO]- 1253.2712 262.5
[M+Na-2H]- 1215.2320 247.5
[M]+ 1194.2568 295.9
[M]- 1194.2578 295.9
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.