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 298.8
[M+Na]+ 973.35432 292.0
[M-H]- 949.35782 303.7
[M+NH4]+ 968.39892 299.0
[M+K]+ 989.32826 290.9
[M+H-H2O]+ 933.36236 276.3
[M+HCOO]- 995.36330 298.5
[M+CH3COO]- 1009.3790 300.4
[M+Na-2H]- 971.33977 332.2
[M]+ 950.36455 325.6
[M]- 950.36565 325.6
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.