CID 56843409

6,11-dioxa-3-thia-2,4,7,10-tetraazadodeca-7,9-dienoic acid, 8-((dimethylamino)carbonyl)-5-oxo-2,4,9-trimethyl-, 1-naphthalenyl ester

Structural Information

Molecular Formula
C21H25N5O6S
SMILES
C/C(=N\OC)/C(=N/OC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=CC=CC=C21)/C(=O)N(C)C
InChI
InChI=1S/C21H25N5O6S/c1-14(22-30-6)18(19(27)24(2)3)23-32-21(29)26(5)33-25(4)20(28)31-17-13-9-11-15-10-7-8-12-16(15)17/h7-13H,1-6H3/b22-14+,23-18-
InChIKey
CHVLYORQKHLELC-UQLQFLEESA-N
Compound name
naphthalen-1-yl N-[[(Z)-[(3E)-1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.15256 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.15984 204.9
[M+Na]+ 498.14178 208.4
[M+NH4]+ 493.18638 207.7
[M+K]+ 514.11572 205.7
[M-H]- 474.14528 206.5
[M+Na-2H]- 496.12723 207.9
[M]+ 475.15201 205.5
[M]- 475.15311 205.5
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.