PubChemLite - Baumycin b1 (C34H41NO14)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)OC(CC(C)O)OC(C)C(=O)O

InChI

InChI=1S/C34H41NO14/c1-13(36)9-22(47-15(3)33(42)43)49-32-14(2)46-23(10-19(32)35)48-21-12-34(44,16(4)37)11-18-25(21)31(41)27-26(29(18)39)28(38)17-7-6-8-20(45-5)24(17)30(27)40/h6-8,13-15,19,21-23,32,36,39,41,44H,9-12,35H2,1-5H3,(H,42,43)

InChIKey

FEMNWPQDEXLDKE-UHFFFAOYSA-N

Compound name

2-[1-[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-amino-2-methyloxan-3-yl]oxy-3-hydroxybutoxy]propanoic acid

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]+	688.25998	251.5
[M+Na]+	710.24192	254.4
[M-H]-	686.24542	250.8
[M+NH4]+	705.28652	253.4
[M+K]+	726.21586	246.2
[M+H-H2O]+	670.24996	238.8
[M+HCOO]-	732.25090	255.0
[M+CH3COO]-	746.26655	258.7
[M+Na-2H]-	708.22737	277.1
[M]+	687.25215	269.8
[M]-	687.25325	269.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

688.25998

251.5

[M+Na]+

710.24192

254.4

[M-H]-

686.24542

250.8

[M+NH4]+

705.28652

253.4

[M+K]+

726.21586

246.2

[M+H-H2O]+

670.24996

238.8

[M+HCOO]-

732.25090

255.0

[M+CH3COO]-

746.26655

258.7

[M+Na-2H]-

708.22737

277.1

[M]+

687.25215

269.8

[M]-

687.25325

269.8

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

Baumycin b1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe