PubChemLite - Valrubicin (C34H36F3NO13)

Structural Information

Molecular Formula

SMILES

CCCCC(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)NC(=O)C(F)(F)F)O

InChI

InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14-,17-,19-,22-,27+,33-/m0/s1

InChIKey

ZOCKGBMQLCSHFP-KQRAQHLDSA-N

Compound name

[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] pentanoate

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]+	724.22115	260.0
[M+Na]+	746.20309	264.0
[M-H]-	722.20659	258.5
[M+NH4]+	741.24769	261.7
[M+K]+	762.17703	253.7
[M+H-H2O]+	706.21113	247.0
[M+HCOO]-	768.21207	263.2
[M+CH3COO]-	782.22772	286.3
[M+Na-2H]-	744.18854	283.3
[M]+	723.21332	274.9
[M]-	723.21442	274.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

724.22115

260.0

[M+Na]+

746.20309

264.0

[M-H]-

722.20659

258.5

[M+NH4]+

741.24769

261.7

[M+K]+

762.17703

253.7

[M+H-H2O]+

706.21113

247.0

[M+HCOO]-

768.21207

263.2

[M+CH3COO]-

782.22772

286.3

[M+Na-2H]-

744.18854

283.3

[M]+

723.21332

274.9

[M]-

723.21442

274.9

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

Valrubicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe