Schembl2614033 (C22H23ClN2O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C14)Cl)O)O)O)O)C(=O)N)N(C)C)O

InChI

InChI=1S/C22H23ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-6,10,14-15,17,26-28,31,33H,1-3H3,(H2,24,32)/t6-,10+,14+,15-,17-,22-/m0/s1

InChIKey

YPDGAOAXMCLBGP-ZNCIFGCTSA-N

Compound name

(4S,4aR,5S,5aR,6R,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-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	203.0
[M+Na]+	501.103518	211.8
[M-H]-	477.107024	204.2
[M+NH4]+	496.148123	214.2
[M+K]+	517.077458	209.3
[M+H-H2O]+	461.111560	199.4
[M+HCOO]-	523.112501	206.6
[M+CH3COO]-	537.128151	244.7
[M+Na-2H]-	499.088966	201.1
[M]+	478.11375142	205.2
[M]-	478.11484858	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.121576

203.0

[M+Na]+

501.103518

211.8

[M-H]-

477.107024

204.2

[M+NH4]+

496.148123

214.2

[M+K]+

517.077458

209.3

[M+H-H2O]+

461.111560

199.4

[M+HCOO]-

523.112501

206.6

[M+CH3COO]-

537.128151

244.7

[M+Na-2H]-

499.088966

201.1

[M]+

478.11375142

205.2

[M]-

478.11484858

205.2

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

Schembl2614033

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe