PubChemLite - Delaminomycin a (C29H43NO6)

Structural Information

Molecular Formula

SMILES

CCC(C(C)/C=C/C=C/C(CC1C=CC2CC(CC(C2C1(C)/C(=C/3\C(=O)C(NC3=O)O)/O)C)C)O)O

InChI

InChI=1S/C29H43NO6/c1-6-22(32)17(3)9-7-8-10-21(31)15-20-12-11-19-14-16(2)13-18(4)24(19)29(20,5)26(34)23-25(33)28(36)30-27(23)35/h7-12,16-22,24,28,31-32,34,36H,6,13-15H2,1-5H3,(H,30,35)/b9-7+,10-8+,26-23-

InChIKey

AEZPXPDCVAUXRV-XBBTVXHCSA-N

Compound name

(3Z)-3-[[2-[(3E,5E)-2,8-dihydroxy-7-methyldeca-3,5-dienyl]-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-hydroxypyrrolidine-2,4-dione

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]+	502.31633	224.4
[M+Na]+	524.29827	224.3
[M-H]-	500.30177	221.6
[M+NH4]+	519.34287	231.3
[M+K]+	540.27221	218.1
[M+H-H2O]+	484.30631	219.8
[M+HCOO]-	546.30725	224.4
[M+CH3COO]-	560.32290	237.7
[M+Na-2H]-	522.28372	211.2
[M]+	501.30850	217.0
[M]-	501.30960	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.31633

224.4

[M+Na]+

524.29827

224.3

[M-H]-

500.30177

221.6

[M+NH4]+

519.34287

231.3

[M+K]+

540.27221

218.1

[M+H-H2O]+

484.30631

219.8

[M+HCOO]-

546.30725

224.4

[M+CH3COO]-

560.32290

237.7

[M+Na-2H]-

522.28372

211.2

[M]+

501.30850

217.0

[M]-

501.30960

217.0

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

Delaminomycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe