(4s,4as,5as,6s,12ar)-7-chloro-4-(dimethylamino)-1,6,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4a,5,5a,11a-tetrahydro-4h-tetracene-2-carboxamide (C22H23ClN2O8)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2C(=O)C4=C(C=CC(=C41)Cl)O)O)O)C(=O)N)N(C)C)O

InChI

InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,11,15,26,30,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,11?,15-,21-,22-/m0/s1

InChIKey

JBWBPCBUHDSGES-JOSPLJRVSA-N

Compound name

(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-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]+	479.121576	199.5
[M+Na]+	501.103518	208.6
[M-H]-	477.107024	201.4
[M+NH4]+	496.148123	213.1
[M+K]+	517.077458	206.1
[M+H-H2O]+	461.111560	196.4
[M+HCOO]-	523.112501	203.5
[M+CH3COO]-	537.128151	244.2
[M+Na-2H]-	499.088966	199.7
[M]+	478.11375142	201.5
[M]-	478.11484858	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.121576

199.5

[M+Na]+

501.103518

208.6

[M-H]-

477.107024

201.4

[M+NH4]+

496.148123

213.1

[M+K]+

517.077458

206.1

[M+H-H2O]+

461.111560

196.4

[M+HCOO]-

523.112501

203.5

[M+CH3COO]-

537.128151

244.2

[M+Na-2H]-

499.088966

199.7

[M]+

478.11375142

201.5

[M]-

478.11484858

201.5

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

(4s,4as,5as,6s,12ar)-7-chloro-4-(dimethylamino)-1,6,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4a,5,5a,11a-tetrahydro-4h-tetracene-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe