PubChemLite - Decarbamoylirumamycin (C40H64O11)

Structural Information

Molecular Formula

SMILES

CCC(=O)C1(C(O1)C(C)CC(C)C2C(C(C(/C=C\C(CCC/C=C(/C3C(=CCC(O3)(CC(=O)O2)O)C)\C)OC4CC(C(C(O4)C)O)O)C)O)C)C

InChI

InChI=1S/C40H64O11/c1-10-31(42)39(9)38(51-39)26(6)19-25(5)37-27(7)34(44)22(2)15-16-29(48-33-20-30(41)35(45)28(8)47-33)14-12-11-13-23(3)36-24(4)17-18-40(46,50-36)21-32(43)49-37/h13,15-17,22,25-30,33-38,41,44-46H,10-12,14,18-21H2,1-9H3/b16-15-,23-13+

InChIKey

AROPDQZOMIITCK-YASSZHNESA-N

Compound name

(9Z,15E)-11-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one

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]+	721.45218	259.2
[M+Na]+	743.43412	265.0
[M-H]-	719.43762	257.2
[M+NH4]+	738.47872	260.4
[M+K]+	759.40806	248.2
[M+H-H2O]+	703.44216	240.7
[M+HCOO]-	765.44310	261.8
[M+CH3COO]-	779.45875	277.6
[M+Na-2H]-	741.41957	284.4
[M]+	720.44435	270.5
[M]-	720.44545	270.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.45218

259.2

[M+Na]+

743.43412

265.0

[M-H]-

719.43762

257.2

[M+NH4]+

738.47872

260.4

[M+K]+

759.40806

248.2

[M+H-H2O]+

703.44216

240.7

[M+HCOO]-

765.44310

261.8

[M+CH3COO]-

779.45875

277.6

[M+Na-2H]-

741.41957

284.4

[M]+

720.44435

270.5

[M]-

720.44545

270.5

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

Decarbamoylirumamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe