PubChemLite - Nsc64431 (C28H35N3O11S)

Structural Information

Molecular Formula

SMILES

CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNC(CCS(=O)C)C(=O)O)N(C)C)O

InChI

InChI=1S/C28H35N3O11S/c1-27(40)12-6-5-7-16(32)17(12)21(33)18-13(27)10-14-20(31(2)3)22(34)19(24(36)28(14,41)23(18)35)25(37)30-11-29-15(26(38)39)8-9-43(4)42/h5-7,13-15,20,29,32-33,36,40-41H,8-11H2,1-4H3,(H,30,37)(H,38,39)

InChIKey

FEZXZFVPVRBGPX-UHFFFAOYSA-N

Compound name

2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-4-methylsulfinylbutanoic acid

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]+	622.20648	228.5
[M+Na]+	644.18842	233.8
[M-H]-	620.19192	228.3
[M+NH4]+	639.23302	231.7
[M+K]+	660.16236	225.2
[M+H-H2O]+	604.19646	215.1
[M+HCOO]-	666.19740	233.6
[M+CH3COO]-	680.21305	271.4
[M+Na-2H]-	642.17387	257.4
[M]+	621.19865	253.9
[M]-	621.19975	253.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.20648

228.5

[M+Na]+

644.18842

233.8

[M-H]-

620.19192

228.3

[M+NH4]+

639.23302

231.7

[M+K]+

660.16236

225.2

[M+H-H2O]+

604.19646

215.1

[M+HCOO]-

666.19740

233.6

[M+CH3COO]-

680.21305

271.4

[M+Na-2H]-

642.17387

257.4

[M]+

621.19865

253.9

[M]-

621.19975

253.9

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

Nsc64431

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe