CID 3800030

Nsc632121

Structural Information

Molecular Formula
C29H32N4O7
SMILES
CCCCCCCCCCCC1=C2C(=NC3=C(O2)C=CC(=C3)[N+](=O)[O-])C=C(C1=O)NC4=C(C=CC(=C4)[N+](=O)[O-])O
InChI
InChI=1S/C29H32N4O7/c1-2-3-4-5-6-7-8-9-10-11-21-28(35)24(30-22-16-19(32(36)37)12-14-26(22)34)18-25-29(21)40-27-15-13-20(33(38)39)17-23(27)31-25/h12-18,30,34H,2-11H2,1H3
InChIKey
JNUUKNCMYKKJKP-UHFFFAOYSA-N
Compound name
2-(2-hydroxy-5-nitroanilino)-8-nitro-4-undecylphenoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.2271 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.23438 235.6
[M+Na]+ 571.21632 236.2
[M-H]- 547.21982 240.5
[M+NH4]+ 566.26092 235.8
[M+K]+ 587.19026 223.5
[M+H-H2O]+ 531.22436 231.0
[M+HCOO]- 593.22530 251.7
[M+CH3COO]- 607.24095 243.9
[M+Na-2H]- 569.20177 241.9
[M]+ 548.22655 237.6
[M]- 548.22765 237.6
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.