CID 3070418

Mildiomycin d

Structural Information

Molecular Formula
C19H30N8O8
SMILES
C1=C[C@@H](O[C@@H]([C@H]1NC(=O)[C@H](CO)N)[C@](CCCN=C(N)N)(C(=O)O)O)N2C=C(C(=NC2=O)N)CO
InChI
InChI=1S/C19H30N8O8/c20-10(8-29)15(30)25-11-2-3-12(27-6-9(7-28)14(21)26-18(27)33)35-13(11)19(34,16(31)32)4-1-5-24-17(22)23/h2-3,6,10-13,28-29,34H,1,4-5,7-8,20H2,(H,25,30)(H,31,32)(H2,21,26,33)(H4,22,23,24)/t10-,11-,12+,13-,19+/m0/s1
InChIKey
GVLLATLXQPLOAJ-LGSFDMRSSA-N
Compound name
(2R)-2-[(2S,3S,6R)-6-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,6-dihydro-2H-pyran-2-yl]-5-(diaminomethylideneamino)-2-hydroxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.21866 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.22594 217.2
[M+Na]+ 521.20788 217.5
[M-H]- 497.21138 210.9
[M+NH4]+ 516.25248 217.4
[M+K]+ 537.18182 216.2
[M+H-H2O]+ 481.21592 200.4
[M+HCOO]- 543.21686 219.3
[M+CH3COO]- 557.23251 254.8
[M+Na-2H]- 519.19333 243.5
[M]+ 498.21811 237.2
[M]- 498.21921 237.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.