(7ar,11s,11as,12ar)-1,11-bis(dimethylamino)-4,5,7a,8-tetrahydroxy-7,10-dioxo-11a,12,12a,13-tetrahydro-11h-naphtho[2,3-c][2]benzoxepine-9-carboxamide (C23H27N3O8)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3OC(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C

InChI

InChI=1S/C23H27N3O8/c1-25(2)12-5-6-13(27)14-10(12)7-9-8-11-16(26(3)4)17(28)15(21(24)31)20(30)23(11,33)22(32)34-19(9)18(14)29/h5-6,9,11,16,27,29-30,33H,7-8H2,1-4H3,(H2,24,31)/t9-,11-,16-,23+/m0/s1

InChIKey

IUTQXTIRCQPHSH-XPYWVNEKSA-N

Compound name

(7aR,11S,11aS,12aR)-1,11-bis(dimethylamino)-4,5,7a,8-tetrahydroxy-7,10-dioxo-11a,12,12a,13-tetrahydro-11H-naphtho[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]+	474.187076	208.6
[M+Na]+	496.169018	213.6
[M-H]-	472.172524	213.9
[M+NH4]+	491.213623	217.7
[M+K]+	512.142958	220.4
[M+H-H2O]+	456.177060	202.8
[M+HCOO]-	518.178001	218.3
[M+CH3COO]-	532.193651	249.3
[M+Na-2H]-	494.154466	208.0
[M]+	473.17925142	207.5
[M]-	473.18034858	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.187076

208.6

[M+Na]+

496.169018

213.6

[M-H]-

472.172524

213.9

[M+NH4]+

491.213623

217.7

[M+K]+

512.142958

220.4

[M+H-H2O]+

456.177060

202.8

[M+HCOO]-

518.178001

218.3

[M+CH3COO]-

532.193651

249.3

[M+Na-2H]-

494.154466

208.0

[M]+

473.17925142

207.5

[M]-

473.18034858

207.5

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

(7ar,11s,11as,12ar)-1,11-bis(dimethylamino)-4,5,7a,8-tetrahydroxy-7,10-dioxo-11a,12,12a,13-tetrahydro-11h-naphtho[2,3-c][2]benzoxepine-9-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe