(7ar,11s,11ar,12s,12as)-11-(dimethylamino)-4,5,7a,8,12-pentahydroxy-13-methylidene-7,10-dioxo-11,11a,12,12a-tetrahydronaphtho[2,3-c][2]benzoxepine-9-carboxamide (C22H22N2O9)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C(=CC=C4)O)C(=C3OC(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O

InChI

InChI=1S/C22H22N2O9/c1-7-8-5-4-6-9(25)11(8)17(28)18-10(7)15(26)13-14(24(2)3)16(27)12(20(23)30)19(29)22(13,32)21(31)33-18/h4-6,10,13-15,25-26,28-29,32H,1H2,2-3H3,(H2,23,30)/t10-,13+,14-,15-,22+/m0/s1

InChIKey

PTCCNCBUYZNSLZ-VKYDTWNSSA-N

Compound name

(7aR,11S,11aR,12S,12aS)-11-(dimethylamino)-4,5,7a,8,12-pentahydroxy-13-methylidene-7,10-dioxo-11,11a,12,12a-tetrahydronaphtho[2,3-c][2]benzoxepine-9-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]+	459.139816	203.8
[M+Na]+	481.121758	210.1
[M-H]-	457.125264	207.1
[M+NH4]+	476.166363	212.6
[M+K]+	497.095698	215.4
[M+H-H2O]+	441.129800	198.8
[M+HCOO]-	503.130741	211.2
[M+CH3COO]-	517.146391	240.5
[M+Na-2H]-	479.107206	203.0
[M]+	458.13199142	201.5
[M]-	458.13308858	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.139816

203.8

[M+Na]+

481.121758

210.1

[M-H]-

457.125264

207.1

[M+NH4]+

476.166363

212.6

[M+K]+

497.095698

215.4

[M+H-H2O]+

441.129800

198.8

[M+HCOO]-

503.130741

211.2

[M+CH3COO]-

517.146391

240.5

[M+Na-2H]-

479.107206

203.0

[M]+

458.13199142

201.5

[M]-

458.13308858

201.5

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

(7ar,11s,11ar,12s,12as)-11-(dimethylamino)-4,5,7a,8,12-pentahydroxy-13-methylidene-7,10-dioxo-11,11a,12,12a-tetrahydronaphtho[2,3-c][2]benzoxepine-9-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe