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

872
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 247.0
[M+Na]+ 643.23928 255.0
[M-H]- 619.24278 246.6
[M+NH4]+ 638.28388 244.6
[M+K]+ 659.21322 255.1
[M+H-H2O]+ 603.24732 245.6
[M+HCOO]- 665.24826 241.4
[M+CH3COO]- 679.26391 256.1
[M+Na-2H]- 641.22473 244.5
[M]+ 620.24951 256.0
[M]- 620.25061 256.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.