CID 25078076

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

Structural Information

Molecular Formula
C53H56N16O8S6
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)NCCCCN=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/C53H56N16O8S6/c1-24(2)37-52-69-40(34(83-52)19-77-5)45(75)59-18-36(71)66-41(42(72)26-11-7-6-8-12-26)51-65-33(23-81-51)49-62-30(20-79-49)39-27(13-14-28(60-39)48-64-31(21-80-48)43(73)57-15-9-10-16-58-53(54)55)47-63-32(22-78-47)44(74)61-29(17-35(70)56-4)50-68-38(25(3)82-50)46(76)67-37/h6-8,11-14,20-24,29,37,41-42,72H,9-10,15-19H2,1-5H3,(H,56,70)(H,57,73)(H,59,75)(H,61,74)(H,66,71)(H,67,76)(H4,54,55,58)
InChIKey
AZCCHAMHTHJDID-UHFFFAOYSA-N
Compound name
N-[4-(diaminomethylideneamino)butyl]-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

1236.2792 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1237.2865 264.2
[M+Na]+ 1259.2684 281.0
[M-H]- 1235.2719 263.5
[M+NH4]+ 1254.3130 270.6
[M+K]+ 1275.2424 272.1
[M+H-H2O]+ 1219.2765 250.3
[M+HCOO]- 1281.2774 270.8
[M+CH3COO]- 1295.2931 272.5
[M+Na-2H]- 1257.2539 261.3
[M]+ 1236.2787 309.3
[M]- 1236.2797 309.3
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.