PubChemLite - Baculiferin l (C34H21NO12)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=C3C(=C4C5=CC(=C(C=C5C(=O)C(=C4N3CC(=O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7C2=O)O)O)O)O

InChI

InChI=1S/C34H21NO12/c36-18-3-1-12(5-20(18)38)27-31-29(14-7-22(40)24(42)9-16(14)33(27)46)30-15-8-23(41)25(43)10-17(15)34(47)28(32(30)35(31)11-26(44)45)13-2-4-19(37)21(39)6-13/h1-10,36-43H,11H2,(H,44,45)

InChIKey

NBMZMDMAVHEATH-UHFFFAOYSA-N

Compound name

2-[10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-9,15-dioxo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3,5,7,10,13,16,18,20-nonaen-12-yl]acetic 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]+	636.11368	238.5
[M+Na]+	658.09562	248.9
[M-H]-	634.09912	238.5
[M+NH4]+	653.14022	242.9
[M+K]+	674.06956	240.9
[M+H-H2O]+	618.10366	224.9
[M+HCOO]-	680.10460	244.6
[M+CH3COO]-	694.12025	248.4
[M+Na-2H]-	656.08107	252.2
[M]+	635.10585	262.1
[M]-	635.10695	262.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.11368

238.5

[M+Na]+

658.09562

248.9

[M-H]-

634.09912

238.5

[M+NH4]+

653.14022

242.9

[M+K]+

674.06956

240.9

[M+H-H2O]+

618.10366

224.9

[M+HCOO]-

680.10460

244.6

[M+CH3COO]-

694.12025

248.4

[M+Na-2H]-

656.08107

252.2

[M]+

635.10585

262.1

[M]-

635.10695

262.1

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

Baculiferin l

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe