CID 6443033

Maytansinol propionate

Structural Information

Molecular Formula
C31H41ClN2O9
SMILES
CCC(=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/C31H41ClN2O9/c1-8-26(36)42-24-15-25(35)34(5)20-13-19(14-21(39-6)27(20)32)12-17(2)10-9-11-23(40-7)31(38)16-22(41-29(37)33-31)18(3)28-30(24,4)43-28/h9-11,13-14,18,22-24,28,38H,8,12,15-16H2,1-7H3,(H,33,37)/b11-9+,17-10+/t18-,22+,23-,24+,28+,30+,31+/m1/s1
InChIKey
DGBBXVWXOHSLTG-UMDRASRXSA-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] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1059
Patents

620.25006 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.25734 232.8
[M+Na]+ 643.23928 245.1
[M+NH4]+ 638.28388 238.4
[M+K]+ 659.21322 238.7
[M-H]- 619.24278 241.8
[M+Na-2H]- 641.22473 233.9
[M]+ 620.24951 238.4
[M]- 620.25061 238.4
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