PubChemLite - 32-normaytansinol (C27H35ClN2O8)

Structural Information

Molecular Formula

SMILES

CC1C2CC(C(/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)NC(=O)CC(C4(C1O4)C)O)\C)OC)(NC(=O)O2)O

InChI

InChI=1S/C27H35ClN2O8/c1-14-7-6-8-21(36-5)27(34)13-19(37-25(33)30-27)15(2)24-26(3,38-24)20(31)12-22(32)29-17-10-16(9-14)11-18(35-4)23(17)28/h6-8,10-11,15,19-21,24,31,34H,9,12-13H2,1-5H3,(H,29,32)(H,30,33)/b8-6+,14-7+

InChIKey

JBDQVPLQXBJTHH-LEYKSEKISA-N

Compound name

(16E,18E)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

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]+	551.21548	230.6
[M+Na]+	573.19742	239.4
[M-H]-	549.20092	228.2
[M+NH4]+	568.24202	229.8
[M+K]+	589.17136	238.0
[M+H-H2O]+	533.20546	229.5
[M+HCOO]-	595.20640	224.4
[M+CH3COO]-	609.22205	233.6
[M+Na-2H]-	571.18287	230.2
[M]+	550.20765	235.0
[M]-	550.20875	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.21548

230.6

[M+Na]+

573.19742

239.4

[M-H]-

549.20092

228.2

[M+NH4]+

568.24202

229.8

[M+K]+

589.17136

238.0

[M+H-H2O]+

533.20546

229.5

[M+HCOO]-

595.20640

224.4

[M+CH3COO]-

609.22205

233.6

[M+Na-2H]-

571.18287

230.2

[M]+

550.20765

235.0

[M]-

550.20875

235.0

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

32-normaytansinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe