CID 25078075

N-(2-guanidinoethyl)-2-[[hydroxy(phenyl)methyl]-isopropyl-(methoxymethyl)-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazole-4-carboxamide

Structural Information

Molecular Formula
C51H52N16O8S6
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)NCCN=C(N)N)C8=NC(=CS8)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C9=CC=CC=C9)O)C(C)C
InChI
InChI=1S/C51H52N16O8S6/c1-22(2)35-50-67-38(32(81-50)17-75-5)43(73)57-16-34(69)64-39(40(70)24-9-7-6-8-10-24)49-63-31(21-79-49)47-60-28(18-77-47)37-25(11-12-26(58-37)46-62-29(19-78-46)41(71)55-13-14-56-51(52)53)45-61-30(20-76-45)42(72)59-27(15-33(68)54-4)48-66-36(23(3)80-48)44(74)65-35/h6-12,18-22,27,35,39-40,70H,13-17H2,1-5H3,(H,54,68)(H,55,71)(H,57,73)(H,59,72)(H,64,69)(H,65,74)(H4,52,53,56)
InChIKey
YQGZFFFHLQFSOL-UHFFFAOYSA-N
Compound name
N-[2-(diaminomethylideneamino)ethyl]-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-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1208.2478 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1209.2551 260.8
[M+Na]+ 1231.2370 277.5
[M-H]- 1207.2405 260.1
[M+NH4]+ 1226.2816 267.2
[M+K]+ 1247.2110 268.8
[M+H-H2O]+ 1191.2451 246.9
[M+HCOO]- 1253.2460 267.5
[M+CH3COO]- 1267.2617 269.3
[M+Na-2H]- 1229.2225 257.7
[M]+ 1208.2473 305.9
[M]- 1208.2483 305.9
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.