PubChemLite - Nsc69319 (C27H35N3O11)

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(CO)(CO)CO)N(C)C)O

InChI

InChI=1S/C27H35N3O11/c1-25(40)12-5-4-6-15(34)16(12)20(35)17-13(25)7-14-19(30(2)3)21(36)18(23(38)27(14,41)22(17)37)24(39)28-11-29-26(8-31,9-32)10-33/h4-6,13-14,19,29,31-35,38,40-41H,7-11H2,1-3H3,(H,28,39)

InChIKey

GSWDRRMAOWEKMZ-UHFFFAOYSA-N

Compound name

N-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-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]+	578.23448	220.5
[M+Na]+	600.21642	225.0
[M-H]-	576.21992	217.2
[M+NH4]+	595.26102	222.2
[M+K]+	616.19036	218.6
[M+H-H2O]+	560.22446	206.6
[M+HCOO]-	622.22540	224.5
[M+CH3COO]-	636.24105	261.3
[M+Na-2H]-	598.20187	246.9
[M]+	577.22665	234.8
[M]-	577.22775	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.23448

220.5

[M+Na]+

600.21642

225.0

[M-H]-

576.21992

217.2

[M+NH4]+

595.26102

222.2

[M+K]+

616.19036

218.6

[M+H-H2O]+

560.22446

206.6

[M+HCOO]-

622.22540

224.5

[M+CH3COO]-

636.24105

261.3

[M+Na-2H]-

598.20187

246.9

[M]+

577.22665

234.8

[M]-

577.22775

234.8

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

Nsc69319

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe