CID 485635

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

Structural Information

Molecular Formula
C52H54N14O9S6
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)NCCNCCO)C8=NC(=CS8)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C9=CC=CC=C9)O)C(C)C
InChI
InChI=1S/C52H54N14O9S6/c1-24(2)37-52-66-40(34(81-52)19-75-5)45(73)56-18-36(69)63-41(42(70)26-9-7-6-8-10-26)51-62-33(23-79-51)49-59-30(20-77-49)39-27(11-12-28(57-39)48-61-31(21-78-48)43(71)55-14-13-54-15-16-67)47-60-32(22-76-47)44(72)58-29(17-35(68)53-4)50-65-38(25(3)80-50)46(74)64-37/h6-12,20-24,29,37,41-42,54,67,70H,13-19H2,1-5H3,(H,53,68)(H,55,71)(H,56,73)(H,58,72)(H,63,69)(H,64,74)
InChIKey
TYRKKYQIOOWYNK-UHFFFAOYSA-N
Compound name
N-[2-(2-hydroxyethylamino)ethyl]-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

1210.2522 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1211.2595 254.7
[M+Na]+ 1233.2414 271.9
[M-H]- 1209.2449 253.7
[M+NH4]+ 1228.2860 260.9
[M+K]+ 1249.2154 262.0
[M+H-H2O]+ 1193.2495 241.1
[M+HCOO]- 1255.2504 261.4
[M+CH3COO]- 1269.2661 263.5
[M+Na-2H]- 1231.2269 248.7
[M]+ 1210.2517 296.4
[M]- 1210.2527 296.4
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.