CID 6446287

Halomicin a

Structural Information

Molecular Formula
C43H58N2O13
SMILES
CC1/C=C/C=C(/C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)N5CCC(C5C(C)O)O)\C
InChI
InChI=1S/C43H58N2O13/c1-19-12-11-13-20(2)42(54)44-27-18-28(45-16-14-29(48)34(45)25(7)46)31-32(38(27)52)37(51)24(6)40-33(31)41(53)43(9,58-40)56-17-15-30(55-10)21(3)39(57-26(8)47)23(5)36(50)22(4)35(19)49/h11-13,15,17-19,21-23,25,29-30,34-36,39,46,48-52H,14,16H2,1-10H3,(H,44,54)/b12-11+,17-15+,20-13+
InChIKey
QKZDEAZSGKLVSB-NAXFYFLKSA-N
Compound name
[(9E,19E,21E)-2,15,17,29-tetrahydroxy-27-[3-hydroxy-2-(1-hydroxyethyl)pyrrolidin-1-yl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

810.39386 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.40114 282.2
[M+Na]+ 833.38308 288.1
[M+NH4]+ 828.42768 284.9
[M+K]+ 849.35702 292.5
[M-H]- 809.38658 282.2
[M+Na-2H]- 831.36853 285.5
[M]+ 810.39331 283.8
[M]- 810.39441 283.8
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

patents stripe