CID 16130613

5-[[2-[[hydroxy(phenyl)methyl]-isopropyl-(methoxymethyl)-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazol-4-yl]methoxycarbonylamino]pentanoic 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)NCCCCC(=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)39-53-67-42(35(84-53)20-77-5)46(74)57-18-37(69)64-43(44(72)27-11-7-6-8-12-27)52-63-34(24-82-52)50-61-32(22-81-50)41-29(14-15-30(59-41)49-58-28(21-79-49)19-78-54(76)56-16-10-9-13-38(70)71)48-62-33(23-80-48)45(73)60-31(17-36(68)55-4)51-66-40(26(3)83-51)47(75)65-39/h6-8,11-12,14-15,21-25,31,39,43-44,72H,9-10,13,16-20H2,1-5H3,(H,55,68)(H,56,76)(H,57,74)(H,60,73)(H,64,69)(H,65,75)(H,70,71)
InChIKey
QFOKYZAIIUEXNB-UHFFFAOYSA-N
Compound name
5-[[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]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1253.2468 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1254.2541 248.4
[M+Na]+ 1276.2360 265.5
[M-H]- 1252.2395 248.0
[M+NH4]+ 1271.2806 254.8
[M+K]+ 1292.2100 254.8
[M+H-H2O]+ 1236.2441 235.1
[M+HCOO]- 1298.2450 255.4
[M+CH3COO]- 1312.2607 257.6
[M+Na-2H]- 1274.2215 242.6
[M]+ 1253.2463 289.7
[M]- 1253.2473 289.7
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.