CID 46926355

Maytansinoid dm4

Structural Information

Molecular Formula
C39H56ClN3O10S
SMILES
C/C/1=C\C=C\[C@H]([C@]2(C[C@@H](C([C@H]3[C@@](O3)([C@H](CC(=O)N(C4=C(C(=CC(=C4)C1)OC)Cl)C)OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)S)C)(C)C)OC(=O)N2)O)OC
InChI
InChI=1S/C39H56ClN3O10S/c1-22-13-12-14-27(50-11)39(48)21-29(52-35(47)41-39)37(5,6)34-38(7,53-34)28(51-33(46)23(2)42(8)30(44)15-16-36(3,4)54)20-31(45)43(9)25-18-24(17-22)19-26(49-10)32(25)40/h12-14,18-19,23,27-29,34,48,54H,15-17,20-21H2,1-11H3,(H,41,47)/b14-12+,22-13+/t23-,27+,28-,29-,34-,38-,39-/m0/s1
InChIKey
SVVGCFZPFZGWRG-OTKBOCOUSA-N
Compound name
[(1S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,2,5,9,16-pentamethyl-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] (2S)-2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

911
References

1235
Patents

793.3375 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.34478 230.1
[M+Na]+ 816.32672 239.9
[M-H]- 792.33022 228.8
[M+NH4]+ 811.37132 232.6
[M+K]+ 832.30066 215.3
[M+H-H2O]+ 776.33476 210.1
[M+HCOO]- 838.33570 234.7
[M+CH3COO]- 852.35135 289.0
[M+Na-2H]- 814.31217 251.6
[M]+ 793.33695 250.3
[M]- 793.33805 250.3
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