CID 279342

Nsc129814

Structural Information

Molecular Formula
C36H43N5O9S
SMILES
CCOC(=O)C(CC(C)C)NC(=O)C1=CC(=C(C2=C1NC3=C(O2)C(=C4C(=C3C(=O)NC(CC(C)C)C(=O)OCC)N=C(C(=O)O4)C)C)C)SC#N
InChI
InChI=1S/C36H43N5O9S/c1-10-47-35(45)22(12-16(3)4)39-32(42)21-14-24(51-15-37)18(7)29-26(21)41-28-25(33(43)40-23(13-17(5)6)36(46)48-11-2)27-31(19(8)30(28)49-29)50-34(44)20(9)38-27/h14,16-17,22-23,41H,10-13H2,1-9H3,(H,39,42)(H,40,43)
InChIKey
XANXZFNCXKCALC-UHFFFAOYSA-N
Compound name
ethyl 2-[[5-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-3,10,12-trimethyl-2-oxo-9-thiocyanato-6H-[1,4]oxazino[2,3-i]phenoxazine-7-carbonyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.27814 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.28542 275.7
[M+Na]+ 744.26736 278.3
[M-H]- 720.27086 270.2
[M+NH4]+ 739.31196 276.8
[M+K]+ 760.24130 267.4
[M+H-H2O]+ 704.27540 262.9
[M+HCOO]- 766.27634 277.6
[M+CH3COO]- 780.29199 294.8
[M+Na-2H]- 742.25281 296.5
[M]+ 721.27759 306.8
[M]- 721.27869 306.8
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.