CID 5281828

Maytansine

Structural Information

Molecular Formula
C34H46ClN3O10
SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1
InChIKey
WKPWGQKGSOKKOO-RSFHAFMBSA-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] (2S)-2-[acetyl(methyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

946
References

61367
Patents

691.2872 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.29448 256.3
[M+Na]+ 714.27642 261.5
[M-H]- 690.27992 256.5
[M+NH4]+ 709.32102 251.2
[M+K]+ 730.25036 264.1
[M+H-H2O]+ 674.28446 256.4
[M+HCOO]- 736.28540 249.9
[M+CH3COO]- 750.30105 274.6
[M+Na-2H]- 712.26187 250.1
[M]+ 691.28665 266.7
[M]- 691.28775 266.7
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