CID 6446789

Maytansinol butyrate

Structural Information

Molecular Formula
C32H43ClN2O9
SMILES
CCCC(=O)O[C@H]1CC(=O)N(C2=C(C(=CC(=C2)C/C(=C/C=C/[C@H]([C@]3(C[C@@H]([C@H]([C@H]4[C@]1(O4)C)C)OC(=O)N3)O)OC)/C)OC)Cl)C
InChI
InChI=1S/C32H43ClN2O9/c1-8-10-27(37)43-25-16-26(36)35(5)21-14-20(15-22(40-6)28(21)33)13-18(2)11-9-12-24(41-7)32(39)17-23(42-30(38)34-32)19(3)29-31(25,4)44-29/h9,11-12,14-15,19,23-25,29,39H,8,10,13,16-17H2,1-7H3,(H,34,38)/b12-9+,18-11+/t19-,23+,24-,25+,29+,31+,32+/m1/s1
InChIKey
WLKHTIAFMSHJLG-BYXOJEECSA-N
Compound name
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] butanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

81
References

29
Patents

634.2657 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.27298 250.7
[M+Na]+ 657.25492 258.3
[M-H]- 633.25842 250.1
[M+NH4]+ 652.29952 247.8
[M+K]+ 673.22886 258.3
[M+H-H2O]+ 617.26296 249.1
[M+HCOO]- 679.26390 244.8
[M+CH3COO]- 693.27955 258.6
[M+Na-2H]- 655.24037 247.8
[M]+ 634.26515 260.0
[M]- 634.26625 260.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.