CID 3083717

Albomycin

Structural Information

Molecular Formula
C36H58N10O18S
SMILES
CC(=O)N(CCCC(C(=O)NC(CCCN(C(=O)C)O)C(=O)NC(CCCN(C(=O)C)O)C(=O)NC(CO)C(=O)NC(C([C@@H]1[C@H]([C@H]([C@@H](S1)N2C=CC(=O)N(C2=O)C)O)O)O)C(=O)O)N)O
InChI
InChI=1S/C36H58N10O18S/c1-17(48)44(62)12-5-8-20(37)30(55)38-21(9-6-13-45(63)18(2)49)31(56)39-22(10-7-14-46(64)19(3)50)32(57)40-23(16-47)33(58)41-25(35(59)60)26(52)29-27(53)28(54)34(65-29)43-15-11-24(51)42(4)36(43)61/h11,15,20-23,25-29,34,47,52-54,62-64H,5-10,12-14,16,37H2,1-4H3,(H,38,55)(H,39,56)(H,40,57)(H,41,58)(H,59,60)/t20?,21?,22?,23?,25?,26?,27-,28+,29+,34+/m0/s1
InChIKey
CNKXFPHRGCBCDZ-YMJWNCHTSA-N
Compound name
2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[5-[acetyl(hydroxy)amino]-2-[[5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)thiolan-2-yl]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

86
References

1
Patents

950.3651 Da
Monoisotopic Mass

-8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.37238 286.6
[M+Na]+ 973.35432 296.0
[M+NH4]+ 968.39892 296.2
[M+K]+ 989.32826 287.1
[M-H]- 949.35782 290.3
[M+Na-2H]- 971.33977 315.0
[M]+ 950.36455 295.0
[M]- 950.36565 295.0
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.