CID 9575405

Chembl128370

Structural Information

Molecular Formula
C30H24N4O11
SMILES
CC1=C(OC(=O)O1)COC(=O)/N=C(\N)/C2=CC=C(C=C2)C3=CC=C(O3)C4=CC=C(C=C4)/C(=N/C(=O)OCC5=C(OC(=O)O5)C)/N
InChI
InChI=1S/C30H24N4O11/c1-15-23(44-29(37)41-15)13-39-27(35)33-25(31)19-7-3-17(4-8-19)21-11-12-22(43-21)18-5-9-20(10-6-18)26(32)34-28(36)40-14-24-16(2)42-30(38)45-24/h3-12H,13-14H2,1-2H3,(H2,31,33,35)(H2,32,34,36)
InChIKey
VCDITGCISZZAFY-UHFFFAOYSA-N
Compound name
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (NZ)-N-[amino-[4-[5-[4-[(Z)-N'-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.14417 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.15145 261.4
[M+Na]+ 639.13339 265.6
[M-H]- 615.13689 267.0
[M+NH4]+ 634.17799 266.6
[M+K]+ 655.10733 273.0
[M+H-H2O]+ 599.14143 251.9
[M+HCOO]- 661.14237 267.4
[M+CH3COO]- 675.15802 272.7
[M+Na-2H]- 637.11884 281.0
[M]+ 616.14362 292.2
[M]- 616.14472 292.2
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.