CID 499439

Nci60_027355

Structural Information

Molecular Formula
C34H34N6OS
SMILES
C1CN(CCN1CCCCN2C3=C(C=C(C=C3)N=[N+]=[N-])SC4=CC=CC=C42)CC5=CC=C(C=C5)C(=O)C6=CC=CC=C6
InChI
InChI=1S/C34H34N6OS/c35-37-36-29-16-17-31-33(24-29)42-32-11-5-4-10-30(32)40(31)19-7-6-18-38-20-22-39(23-21-38)25-26-12-14-28(15-13-26)34(41)27-8-2-1-3-9-27/h1-5,8-17,24H,6-7,18-23,25H2
InChIKey
HOBXOKDTTNJTDE-UHFFFAOYSA-N
Compound name
[4-[[4-[4-(3-azidophenothiazin-10-yl)butyl]piperazin-1-yl]methyl]phenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.25146 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.25874 234.0
[M+Na]+ 597.24068 233.7
[M-H]- 573.24418 242.6
[M+NH4]+ 592.28528 233.7
[M+K]+ 613.21462 219.3
[M+H-H2O]+ 557.24872 221.6
[M+HCOO]- 619.24966 243.9
[M+CH3COO]- 633.26531 258.1
[M+Na-2H]- 595.22613 238.2
[M]+ 574.25091 228.1
[M]- 574.25201 228.1
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.