CID 16130614

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

Structural Information

Molecular Formula
C52H51N13O10S6
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)NCCCC(=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/C52H51N13O10S6/c1-23(2)37-52-65-40(33(81-52)18-75-5)45(73)55-17-35(67)62-41(42(70)25-10-7-6-8-11-25)51-61-32(22-79-51)49-58-29(19-77-49)39-26(13-14-27(56-39)48-60-30(20-78-48)43(71)54-15-9-12-36(68)69)47-59-31(21-76-47)44(72)57-28(16-34(66)53-4)50-64-38(24(3)80-50)46(74)63-37/h6-8,10-11,13-14,19-23,28,37,41-42,70H,9,12,15-18H2,1-5H3,(H,53,66)(H,54,71)(H,55,73)(H,57,72)(H,62,67)(H,63,74)(H,68,69)
InChIKey
ZPVSXYHKTSBBHS-UHFFFAOYSA-N
Compound name
4-[[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-carbonyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1209.2206 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1210.2279 244.9
[M+Na]+ 1232.2098 262.1
[M-H]- 1208.2133 244.6
[M+NH4]+ 1227.2544 251.4
[M+K]+ 1248.1838 251.5
[M+H-H2O]+ 1192.2179 231.6
[M+HCOO]- 1254.2188 252.1
[M+CH3COO]- 1268.2345 254.4
[M+Na-2H]- 1230.1953 238.9
[M]+ 1209.2201 286.8
[M]- 1209.2211 286.8
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.