PubChemLite - Maytansine, 2'-de(acetylmethylamino)-22-demethyl-2'-methyl- (C31H41ClN2O9)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)NC(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)C(C)C)\C)OC)(NC(=O)O2)O

InChI

InChI=1S/C31H41ClN2O9/c1-16(2)28(36)42-24-14-25(35)33-20-12-19(13-21(39-6)26(20)32)11-17(3)9-8-10-23(40-7)31(38)15-22(41-29(37)34-31)18(4)27-30(24,5)43-27/h8-10,12-13,16,18,22-24,27,38H,11,14-15H2,1-7H3,(H,33,35)(H,34,37)/b10-8+,17-9+/t18-,22+,23-,24+,27+,30+,31+/m1/s1

InChIKey

BOYNDXJJKZMFBK-PRWXLFGZSA-N

Compound name

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate

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]+	621.25734	244.1
[M+Na]+	643.23928	250.7
[M-H]-	619.24278	242.2
[M+NH4]+	638.28388	240.8
[M+K]+	659.21322	250.9
[M+H-H2O]+	603.24732	243.4
[M+HCOO]-	665.24826	236.4
[M+CH3COO]-	679.26391	254.1
[M+Na-2H]-	641.22473	241.3
[M]+	620.24951	250.9
[M]-	620.25061	250.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.25734

244.1

[M+Na]+

643.23928

250.7

[M-H]-

619.24278

242.2

[M+NH4]+

638.28388

240.8

[M+K]+

659.21322

250.9

[M+H-H2O]+

603.24732

243.4

[M+HCOO]-

665.24826

236.4

[M+CH3COO]-

679.26391

254.1

[M+Na-2H]-

641.22473

241.3

[M]+

620.24951

250.9

[M]-

620.25061

250.9

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

Maytansine, 2'-de(acetylmethylamino)-22-demethyl-2'-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe