CID 16130609

(3s)-3-hydroxy-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
C53H53N13O12S6
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)NC[C@H](CC(=O)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/C53H53N13O12S6/c1-23(2)38-52-66-41(34(84-52)18-77-5)45(74)55-16-36(69)63-42(43(72)25-9-7-6-8-10-25)51-62-33(22-82-51)49-60-31(20-81-49)40-28(11-12-29(58-40)48-57-26(19-79-48)17-78-53(76)56-15-27(67)13-37(70)71)47-61-32(21-80-47)44(73)59-30(14-35(68)54-4)50-65-39(24(3)83-50)46(75)64-38/h6-12,19-23,27,30,38,42-43,67,72H,13-18H2,1-5H3,(H,54,68)(H,55,74)(H,56,76)(H,59,73)(H,63,69)(H,64,75)(H,70,71)/t27-,30?,38?,42?,43?/m0/s1
InChIKey
FZXCAVMXUBAMDV-FTNHZVFASA-N
Compound name
(3S)-3-hydroxy-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

1255.2261 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1256.2334 247.2
[M+Na]+ 1278.2153 263.9
[M-H]- 1254.2188 247.1
[M+NH4]+ 1273.2599 253.6
[M+K]+ 1294.1893 253.5
[M+H-H2O]+ 1238.2234 233.8
[M+HCOO]- 1300.2243 254.2
[M+CH3COO]- 1314.2400 256.4
[M+Na-2H]- 1276.2008 242.1
[M]+ 1255.2256 289.1
[M]- 1255.2266 289.1
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.