CID 16129829

Nsc695180

Structural Information

Molecular Formula
C59H44N12O9
SMILES
CC12C3C4C=C(C=C3OC5=CC(=CC(=C51)OC6=C2C(=CC(=C6)NC(=O)C(=O)NCC7=CN=C(C=C7)C8=CC=CC=N8)O4)NC(=O)C(=O)NCC9=CN=C(C=C9)C1=CC=CC=N1)NC(=O)C(=O)NCC1=CN=C(C=C1)C1=CC=CC=N1
InChI
InChI=1S/C59H44N12O9/c1-59-50-44-20-35(69-56(75)53(72)66-29-32-11-14-41(63-26-32)38-8-2-5-17-60-38)21-45(50)79-47-23-37(71-58(77)55(74)68-31-34-13-16-43(65-28-34)40-10-4-7-19-62-40)25-49(52(47)59)80-48-24-36(22-46(78-44)51(48)59)70-57(76)54(73)67-30-33-12-15-42(64-27-33)39-9-3-6-18-61-39/h2-28,44,50H,29-31H2,1H3,(H,66,72)(H,67,73)(H,68,74)(H,69,75)(H,70,76)(H,71,77)
InChIKey
PUTLPIFJHKJPBF-UHFFFAOYSA-N
Compound name
N'-[1-methyl-11,17-bis[[2-oxo-2-[(6-pyridin-2-ylpyridin-3-yl)methylamino]acetyl]amino]-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-3,5,9,11,13(21),15(20),16,18-octaen-5-yl]-N-[(6-pyridin-2-ylpyridin-3-yl)methyl]oxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1064.3354 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1065.3427 252.7
[M+Na]+ 1087.3246 258.4
[M-H]- 1063.3281 249.9
[M+NH4]+ 1082.3692 256.2
[M+K]+ 1103.2986 249.8
[M+H-H2O]+ 1047.3327 239.1
[M+HCOO]- 1109.3336 257.2
[M+CH3COO]- 1123.3493 260.0
[M+Na-2H]- 1085.3101 276.1
[M]+ 1064.3349 297.4
[M]- 1064.3359 297.4
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.