CID 185874

3-o-acetyl-3-o-de[2-(acetylmethylamino)-1-oxopropyl]maytansine

Structural Information

Molecular Formula
C30H39ClN2O9
SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)C)C)C)OC)(NC(=O)O2)O
InChI
InChI=1S/C30H39ClN2O9/c1-16-9-8-10-23(39-7)30(37)15-22(41-28(36)32-30)17(2)27-29(4,42-27)24(40-18(3)34)14-25(35)33(5)20-12-19(11-16)13-21(38-6)26(20)31/h8-10,12-13,17,22-24,27,37H,11,14-15H2,1-7H3,(H,32,36)/t17-,22+,23-,24+,27+,29+,30+/m1/s1
InChIKey
MQYZCKOGTWYJAZ-DSUOBZNZSA-N
Compound name
[(1S,2R,3S,5S,6S,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] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.23444 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.24172 229.2
[M+Na]+ 629.22366 241.8
[M+NH4]+ 624.26826 235.0
[M+K]+ 645.19760 235.5
[M-H]- 605.22716 238.3
[M+Na-2H]- 627.20911 230.6
[M]+ 606.23389 234.9
[M]- 606.23499 234.9
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.