PubChemLite - Halomicin a (C43H58N2O13)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	811.40114	278.7
[M+Na]+	833.38308	285.0
[M-H]-	809.38658	275.1
[M+NH4]+	828.42768	279.5
[M+K]+	849.35702	273.3
[M+H-H2O]+	793.39112	263.9
[M+HCOO]-	855.39206	280.5
[M+CH3COO]-	869.40771	282.9
[M+Na-2H]-	831.36853	278.4
[M]+	810.39331	289.6
[M]-	810.39441	289.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

811.40114

278.7

[M+Na]+

833.38308

285.0

[M-H]-

809.38658

275.1

[M+NH4]+

828.42768

279.5

[M+K]+

849.35702

273.3

[M+H-H2O]+

793.39112

263.9

[M+HCOO]-

855.39206

280.5

[M+CH3COO]-

869.40771

282.9

[M+Na-2H]-

831.36853

278.4

[M]+

810.39331

289.6

[M]-

810.39441

289.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Halomicin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe