PubChemLite - (3as)-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	199.1
[M+Na]+	442.12612	208.9
[M-H]-	418.12962	203.7
[M+NH4]+	437.17072	211.6
[M+K]+	458.10006	204.5
[M+H-H2O]+	402.13416	192.0
[M+HCOO]-	464.13510	208.2
[M+CH3COO]-	478.15075	208.0
[M+Na-2H]-	440.11157	197.7
[M]+	419.13635	202.8
[M]-	419.13745	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.14418

199.1

[M+Na]+

442.12612

208.9

[M-H]-

418.12962

203.7

[M+NH4]+

437.17072

211.6

[M+K]+

458.10006

204.5

[M+H-H2O]+

402.13416

192.0

[M+HCOO]-

464.13510

208.2

[M+CH3COO]-

478.15075

208.0

[M+Na-2H]-

440.11157

197.7

[M]+

419.13635

202.8

[M]-

419.13745

202.8

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

(3as)-jadomycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe