Trichodermamide c (C21H22N2O9)

Structural Information

Molecular Formula

SMILES

CN(C1=CC2=C(C(=C(C=C2)OC)OC)OC1=O)C(=O)C3=NO[C@H]4[C@@H](C=C[C@H]([C@]4(C3)O)O)O

InChI

InChI=1S/C21H22N2O9/c1-23(12-8-10-4-6-14(29-2)17(30-3)16(10)31-20(12)27)19(26)11-9-21(28)15(25)7-5-13(24)18(21)32-22-11/h4-8,13,15,18,24-25,28H,9H2,1-3H3/t13-,15-,18+,21+/m1/s1

InChIKey

PCMUPOUDXMFDRE-NYGSYELISA-N

Compound name

(4aS,5R,8R,8aS)-N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,5,8-trihydroxy-N-methyl-4,5,8,8a-tetrahydro-1,2-benzoxazine-3-carboxamide

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]+	447.139816	200.3
[M+Na]+	469.121758	207.3
[M-H]-	445.125264	206.5
[M+NH4]+	464.166363	207.3
[M+K]+	485.095698	209.2
[M+H-H2O]+	429.129800	190.7
[M+HCOO]-	491.130741	211.4
[M+CH3COO]-	505.146391	232.8
[M+Na-2H]-	467.107206	204.2
[M]+	446.13199142	206.1
[M]-	446.13308858	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.139816

200.3

[M+Na]+

469.121758

207.3

[M-H]-

445.125264

206.5

[M+NH4]+

464.166363

207.3

[M+K]+

485.095698

209.2

[M+H-H2O]+

429.129800

190.7

[M+HCOO]-

491.130741

211.4

[M+CH3COO]-

505.146391

232.8

[M+Na-2H]-

467.107206

204.2

[M]+

446.13199142

206.1

[M]-

446.13308858

206.1

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

Trichodermamide c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe