CID 44243402

Valecobulin

Structural Information

Molecular Formula
C26H28N6O5S
SMILES
CC(C)[C@@H](C(=O)NC1=NC(=CS1)C2=CC(=C(C=C2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)N4C=NC=N4)N
InChI
InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1
InChIKey
UKKRUIXIDCWALA-QFIPXVFZSA-N
Compound name
(2S)-2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

63
Patents

536.1842 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.19148 224.2
[M+Na]+ 559.17342 230.1
[M-H]- 535.17692 234.1
[M+NH4]+ 554.21802 227.2
[M+K]+ 575.14736 226.5
[M+H-H2O]+ 519.18146 214.1
[M+HCOO]- 581.18240 238.8
[M+CH3COO]- 595.19805 251.3
[M+Na-2H]- 557.15887 218.2
[M]+ 536.18365 232.8
[M]- 536.18475 232.8
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.