CID 16130630

3-[[2-[hydroxymethyl-[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazole-4-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C50H47N13O10S6
SMILES
CC1=C2C(=O)NC(C3=NC(=C(S3)CO)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C(=O)NCCC(=O)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/C50H47N13O10S6/c1-21(2)35-50-63-38(31(16-64)79-50)43(72)53-15-33(66)60-39(40(69)23-8-6-5-7-9-23)49-59-30(20-77-49)47-56-27(17-75-47)37-24(10-11-25(54-37)46-58-28(18-76-46)41(70)52-13-12-34(67)68)45-57-29(19-74-45)42(71)55-26(14-32(65)51-4)48-62-36(22(3)78-48)44(73)61-35/h5-11,17-21,26,35,39-40,64,69H,12-16H2,1-4H3,(H,51,65)(H,52,70)(H,53,72)(H,55,71)(H,60,66)(H,61,73)(H,67,68)
InChIKey
HSPCHTUHWWYVMZ-UHFFFAOYSA-N
Compound name
3-[[2-[28-(hydroxymethyl)-35-[hydroxy(phenyl)methyl]-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-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1181.1893 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1182.1966 243.6
[M+Na]+ 1204.1785 260.7
[M-H]- 1180.1820 243.1
[M+NH4]+ 1199.2231 250.0
[M+K]+ 1220.1525 250.6
[M+H-H2O]+ 1164.1866 230.2
[M+HCOO]- 1226.1875 250.8
[M+CH3COO]- 1240.2032 253.1
[M+Na-2H]- 1202.1640 237.3
[M]+ 1181.1888 285.4
[M]- 1181.1898 285.4
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.