CID 16130610

(2s)-2-[[2-[[hydroxy(phenyl)methyl]-isopropyl-(methoxymethyl)-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazol-4-yl]methoxycarbonylamino]propanoic acid

Structural Information

Molecular Formula
C52H51N13O11S6
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)COC(=O)N[C@@H](C)C(=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/C52H51N13O11S6/c1-22(2)36-50-65-39(33(82-50)17-75-6)43(70)54-15-35(67)62-40(41(68)25-10-8-7-9-11-25)49-61-32(21-80-49)47-59-30(19-79-47)38-27(12-13-28(57-38)46-56-26(18-77-46)16-76-52(74)55-23(3)51(72)73)45-60-31(20-78-45)42(69)58-29(14-34(66)53-5)48-64-37(24(4)81-48)44(71)63-36/h7-13,18-23,29,36,40-41,68H,14-17H2,1-6H3,(H,53,66)(H,54,70)(H,55,74)(H,58,69)(H,62,67)(H,63,71)(H,72,73)/t23-,29?,36?,40?,41?/m0/s1
InChIKey
OTCACWRYVACNOO-OMSALWMUSA-N
Compound name
(2S)-2-[[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-thiazol-4-yl]methoxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1225.2156 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1226.2229 243.0
[M+Na]+ 1248.2048 259.9
[M-H]- 1224.2083 243.0
[M+NH4]+ 1243.2494 249.5
[M+K]+ 1264.1788 249.3
[M+H-H2O]+ 1208.2129 229.7
[M+HCOO]- 1270.2138 250.3
[M+CH3COO]- 1284.2295 252.6
[M+Na-2H]- 1246.1903 238.0
[M]+ 1225.2151 285.7
[M]- 1225.2161 285.7
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.