CID 13272105

90293-56-4

Structural Information

Molecular Formula
C18H30N8O8S
SMILES
C/C(=N\OC)/C(=N\OC(=O)N(C)SN(C)C(=O)O/N=C(/C(=N/OC)/C)\C(=O)N(C)C)/C(=O)N(C)C
InChI
InChI=1S/C18H30N8O8S/c1-11(19-31-9)13(15(27)23(3)4)21-33-17(29)25(7)35-26(8)18(30)34-22-14(12(2)20-32-10)16(28)24(5)6/h1-10H3/b19-11+,20-12+,21-13-,22-14+
InChIKey
QQVATBDKGAQJDZ-YCLJZIHQSA-N
Compound name
[(E)-[(3E)-1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino] 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

518.19073 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.19801 236.6
[M+Na]+ 541.17995 263.6
[M-H]- 517.18345 264.4
[M+NH4]+ 536.22455 267.4
[M+K]+ 557.15389 253.8
[M+H-H2O]+ 501.18799 246.3
[M+HCOO]- 563.18893 227.7
[M+CH3COO]- 577.20458 277.7
[M+Na-2H]- 539.16540 237.9
[M]+ 518.19018 231.5
[M]- 518.19128 231.5
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.