CID 16130612

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

Structural Information

Molecular Formula
C54H55N13O11S6
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)CCCC(=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/C54H55N13O11S6/c1-25(2)39-53-66-42(35(84-53)20-77-6)46(74)56-18-37(69)63-43(44(72)27-11-8-7-9-12-27)52-62-34(24-82-52)50-60-32(22-81-50)41-29(14-15-30(58-41)49-57-28(21-79-49)19-78-54(76)67(5)16-10-13-38(70)71)48-61-33(23-80-48)45(73)59-31(17-36(68)55-4)51-65-40(26(3)83-51)47(75)64-39/h7-9,11-12,14-15,21-25,31,39,43-44,72H,10,13,16-20H2,1-6H3,(H,55,68)(H,56,74)(H,59,73)(H,63,69)(H,64,75)(H,70,71)
InChIKey
CXTHNGPUJCXJRU-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]methoxycarbonyl-methylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1253.2468 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1254.2541 244.2
[M+Na]+ 1276.2360 261.2
[M-H]- 1252.2395 244.3
[M+NH4]+ 1271.2806 250.7
[M+K]+ 1292.2100 250.1
[M+H-H2O]+ 1236.2441 230.9
[M+HCOO]- 1298.2450 251.5
[M+CH3COO]- 1312.2607 253.8
[M+Na-2H]- 1274.2215 239.5
[M]+ 1253.2463 287.0
[M]- 1253.2473 287.0
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.