CID 111644

Einecs 272-433-5

Structural Information

Molecular Formula
C33H38N8O9
SMILES
COCN(CNN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C(O4)C=CC(=C5)OC)C1=O)C6=NC(=NC(=N6)N(COC)COC)N(COC)COC
InChI
InChI=1S/C33H38N8O9/c1-44-15-38(31-35-32(39(16-45-2)17-46-3)37-33(36-31)40(18-47-4)19-48-5)14-34-41-29(42)22-9-8-21-24-13-20(49-6)7-11-25(24)50-26-12-10-23(30(41)43)27(22)28(21)26/h7-13,34H,14-19H2,1-6H3
InChIKey
MNURKULVBXOAGD-UHFFFAOYSA-N
Compound name
14-[[[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methylamino]-4-methoxy-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

690.2762 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.28348 262.1
[M+Na]+ 713.26542 265.5
[M-H]- 689.26892 269.6
[M+NH4]+ 708.31002 257.8
[M+K]+ 729.23936 268.5
[M+H-H2O]+ 673.27346 244.6
[M+HCOO]- 735.27440 277.9
[M+CH3COO]- 749.29005 297.6
[M+Na-2H]- 711.25087 264.2
[M]+ 690.27565 282.0
[M]- 690.27675 282.0
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.