PubChemLite - Kujimycin a (C40H70O15)

Structural Information

Molecular Formula

SMILES

CC1CC(C(C(O1)OC2C(CC(C(=O)C(C(C(C(OC(=O)C(C(C2C)OC3CC(C(C(O3)C)O)(C)OC)C)C(C)C(C)O)C)OC(=O)C)C)(C)O)C)O)OC

InChI

InChI=1S/C40H70O15/c1-18-16-39(11,47)35(44)23(6)33(52-27(10)42)22(5)32(20(3)25(8)41)54-37(46)24(7)34(53-29-17-40(12,49-14)36(45)26(9)51-29)21(4)31(18)55-38-30(43)28(48-13)15-19(2)50-38/h18-26,28-34,36,38,41,43,45,47H,15-17H2,1-14H3

InChIKey

XITHDKRNUSLORY-UHFFFAOYSA-N

Compound name

[7-hydroxy-2-(3-hydroxybutan-2-yl)-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-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]+	791.47878	273.1
[M+Na]+	813.46072	271.1
[M+NH4]+	808.50532	271.7
[M+K]+	829.43466	276.1
[M-H]-	789.46422	265.0
[M+Na-2H]-	811.44617	292.0
[M]+	790.47095	270.2
[M]-	790.47205	270.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.47878

273.1

[M+Na]+

813.46072

271.1

[M+NH4]+

808.50532

271.7

[M+K]+

829.43466

276.1

[M-H]-

789.46422

265.0

[M+Na-2H]-

811.44617

292.0

[M]+

790.47095

270.2

[M]-

790.47205

270.2

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

Kujimycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe