CID 386760

Nsc679439

Structural Information

Molecular Formula
C38H41N7O3S2
SMILES
C1CN(CCN1CCCCN2C3=C(C=C(C=C3)N=[N+]=[N-])SC4=CC=CC=C42)CC5=CC=C(C=C5)C(=O)C6=CC=C(C=C6)CSCC(C(=O)O)N
InChI
InChI=1S/C38H41N7O3S2/c39-32(38(47)48)26-49-25-28-9-13-30(14-10-28)37(46)29-11-7-27(8-12-29)24-44-21-19-43(20-22-44)17-3-4-18-45-33-5-1-2-6-35(33)50-36-23-31(41-42-40)15-16-34(36)45/h1-2,5-16,23,32H,3-4,17-22,24-26,39H2,(H,47,48)
InChIKey
YUBQXCPUKVAUCZ-UHFFFAOYSA-N
Compound name
2-amino-3-[[4-[4-[[4-[4-(3-azidophenothiazin-10-yl)butyl]piperazin-1-yl]methyl]benzoyl]phenyl]methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.27124 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.27852 246.5
[M+Na]+ 730.26046 242.2
[M-H]- 706.26396 251.6
[M+NH4]+ 725.30506 239.9
[M+K]+ 746.23440 228.5
[M+H-H2O]+ 690.26850 236.7
[M+HCOO]- 752.26944 248.0
[M+CH3COO]- 766.28509 279.5
[M+Na-2H]- 728.24591 250.9
[M]+ 707.27069 241.0
[M]- 707.27179 241.0
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.