CID 49852

Vat black k

Structural Information

Molecular Formula
C34H14N2O6
SMILES
C1=CC=C2C(=C1)C3=C(C=C4C5=CC(=C6C7=CC=CC=C7C(=O)C8=C6C5=C(C=C8)C9=C4C3=C(C2=O)C=C9)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C34H14N2O6/c37-33-19-7-3-1-5-15(19)29-25(35(39)40)13-23-24-14-26(36(41)42)30-16-6-2-4-8-20(16)34(38)22-12-10-18(28(24)32(22)30)17-9-11-21(33)31(29)27(17)23/h1-14H
InChIKey
PFCKWBBXWHDJRJ-UHFFFAOYSA-N
Compound name
29,33-dinitrononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

546.0852 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.09248 215.8
[M+Na]+ 569.07442 216.3
[M-H]- 545.07792 221.0
[M+NH4]+ 564.11902 222.5
[M+K]+ 585.04836 204.7
[M+H-H2O]+ 529.08246 205.2
[M+HCOO]- 591.08340 223.8
[M+CH3COO]- 605.09905 251.4
[M+Na-2H]- 567.05987 227.3
[M]+ 546.08465 217.4
[M]- 546.08575 217.4
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.