CID 6447533

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

Structural Information

Molecular Formula
C31H41ClN2O9
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

compound 2d structure
2
Annotation Hits

0
References

32
Patents

620.25006 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.