PubChemLite - Jadomycin a (C24H21NO6)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)[C@H]1C(=O)O[C@@H]2N1C3=C(C4=C2C=C(C=C4O)C)C(=O)C5=C(C3=O)C(=CC=C5)O

InChI

InChI=1S/C24H21NO6/c1-4-11(3)19-24(30)31-23-13-8-10(2)9-15(27)16(13)18-20(25(19)23)22(29)17-12(21(18)28)6-5-7-14(17)26/h5-9,11,19,23,26-27H,4H2,1-3H3/t11-,19-,23-/m0/s1

InChIKey

AVMSKCRHMKXYOO-JNVIWZAMSA-N

Compound name

(3S,6S)-3-[(2S)-butan-2-yl]-11,19-dihydroxy-9-methyl-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione

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]+	420.14418	199.9
[M+Na]+	442.12612	213.2
[M+NH4]+	437.17072	206.2
[M+K]+	458.10006	209.4
[M-H]-	418.12962	202.4
[M+Na-2H]-	440.11157	198.0
[M]+	419.13635	202.4
[M]-	419.13745	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.14418

199.9

[M+Na]+

442.12612

213.2

[M+NH4]+

437.17072

206.2

[M+K]+

458.10006

209.4

[M-H]-

418.12962

202.4

[M+Na-2H]-

440.11157

198.0

[M]+

419.13635

202.4

[M]-

419.13745

202.4

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

Jadomycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe