CID 16130604

6-[[2-[[hydroxy(phenyl)methyl]-isopropyl-(methoxymethyl)-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazole-4-carbonyl]amino]hexanoic acid

Structural Information

Molecular Formula
C54H55N13O10S6
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)NCCCCCC(=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/C54H55N13O10S6/c1-25(2)39-54-67-42(35(83-54)20-77-5)47(75)57-19-37(69)64-43(44(72)27-12-8-6-9-13-27)53-63-34(24-81-53)51-60-31(21-79-51)41-28(15-16-29(58-41)50-62-32(22-80-50)45(73)56-17-11-7-10-14-38(70)71)49-61-33(23-78-49)46(74)59-30(18-36(68)55-4)52-66-40(26(3)82-52)48(76)65-39/h6,8-9,12-13,15-16,21-25,30,39,43-44,72H,7,10-11,14,17-20H2,1-5H3,(H,55,68)(H,56,73)(H,57,75)(H,59,74)(H,64,69)(H,65,76)(H,70,71)
InChIKey
KUTRHODLLUGUNA-UHFFFAOYSA-N
Compound name
6-[[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]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1237.252 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1238.2593 248.3
[M+Na]+ 1260.2412 265.6
[M-H]- 1236.2447 248.0
[M+NH4]+ 1255.2858 254.8
[M+K]+ 1276.2152 254.8
[M+H-H2O]+ 1220.2493 234.9
[M+HCOO]- 1282.2502 255.4
[M+CH3COO]- 1296.2659 257.6
[M+Na-2H]- 1258.2267 242.5
[M]+ 1237.2515 290.2
[M]- 1237.2525 290.2
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.