CID 16130611

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

Structural Information

Molecular Formula
C53H53N13O11S6
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)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/C53H53N13O11S6/c1-24(2)38-52-66-41(34(83-52)19-76-5)45(73)56-17-36(68)63-42(43(71)26-10-7-6-8-11-26)51-62-33(23-81-51)49-60-31(21-80-49)40-28(13-14-29(58-40)48-57-27(20-78-48)18-77-53(75)55-15-9-12-37(69)70)47-61-32(22-79-47)44(72)59-30(16-35(67)54-4)50-65-39(25(3)82-50)46(74)64-38/h6-8,10-11,13-14,20-24,30,38,42-43,71H,9,12,15-19H2,1-5H3,(H,54,67)(H,55,75)(H,56,73)(H,59,72)(H,63,68)(H,64,74)(H,69,70)
InChIKey
CPXWBASULFWLKU-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-thiazol-4-yl]methoxycarbonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1239.2312 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1240.2385 246.7
[M+Na]+ 1262.2204 263.8
[M-H]- 1238.2239 246.3
[M+NH4]+ 1257.2650 253.0
[M+K]+ 1278.1944 253.1
[M+H-H2O]+ 1222.2285 233.4
[M+HCOO]- 1284.2294 253.8
[M+CH3COO]- 1298.2451 256.0
[M+Na-2H]- 1260.2059 240.8
[M]+ 1239.2307 288.0
[M]- 1239.2317 288.0
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.