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
2
Annotation Hits

81
References

30
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

patents stripe