CID 16129786

Nsc660854

Structural Information

Molecular Formula
C58H52N10O7S2
SMILES
CC(OC(=O)CN1N=CN(C1=O)N(C(=O)/C(=N/OC)/C2=CSC(=N2)NC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)/C(=N/OC)/C6=CSC(=N6)NC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9)(C)C
InChI
InChI=1S/C58H52N10O7S2/c1-56(2,3)75-48(69)36-66-55(72)67(39-59-66)68(51(70)49(64-73-4)46-37-76-53(60-46)62-57(40-24-12-6-13-25-40,41-26-14-7-15-27-41)42-28-16-8-17-29-42)52(71)50(65-74-5)47-38-77-54(61-47)63-58(43-30-18-9-19-31-43,44-32-20-10-21-33-44)45-34-22-11-23-35-45/h6-35,37-39H,36H2,1-5H3,(H,60,62)(H,61,63)/b64-49+,65-50+
InChIKey
DTSWFOVEOZBVFW-FSIJVJSDSA-N
Compound name
tert-butyl 2-[4-[bis[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-oxo-1,2,4-triazol-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1064.3462 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1065.3535 271.2
[M+Na]+ 1087.3354 288.3
[M-H]- 1063.3389 277.7
[M+NH4]+ 1082.3800 279.8
[M+K]+ 1103.3094 275.2
[M+H-H2O]+ 1047.3435 248.4
[M+HCOO]- 1109.3444 280.0
[M+CH3COO]- 1123.3601 282.2
[M+Na-2H]- 1085.3209 284.6
[M]+ 1064.3457 328.1
[M]- 1064.3467 328.1
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.