CID 485632

N-(2,3-dihydroxypropyl)-2-[[hydroxy(phenyl)methyl]-isopropyl-(methoxymethyl)-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazole-4-carboxamide

Structural Information

Molecular Formula
C51H51N13O10S6
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)NCC(CO)O)C8=NC(=CS8)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C9=CC=CC=C9)O)C(C)C
InChI
InChI=1S/C51H51N13O10S6/c1-22(2)36-51-64-39(33(80-51)17-74-5)44(72)54-15-35(68)61-40(41(69)24-9-7-6-8-10-24)50-60-32(21-78-50)48-57-29(18-76-48)38-26(11-12-27(55-38)47-59-30(19-77-47)42(70)53-14-25(66)16-65)46-58-31(20-75-46)43(71)56-28(13-34(67)52-4)49-63-37(23(3)79-49)45(73)62-36/h6-12,18-22,25,28,36,40-41,65-66,69H,13-17H2,1-5H3,(H,52,67)(H,53,70)(H,54,72)(H,56,71)(H,61,68)(H,62,73)
InChIKey
GTMGKDXXRXZUAW-UHFFFAOYSA-N
Compound name
N-(2,3-dihydroxypropyl)-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

1197.2206 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1198.2279 246.5
[M+Na]+ 1220.2098 263.7
[M-H]- 1196.2133 246.0
[M+NH4]+ 1215.2544 252.9
[M+K]+ 1236.1838 253.5
[M+H-H2O]+ 1180.2179 233.1
[M+HCOO]- 1242.2188 253.6
[M+CH3COO]- 1256.2345 255.8
[M+Na-2H]- 1218.1953 240.3
[M]+ 1197.2201 288.3
[M]- 1197.2211 288.3
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.