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 243.3
[M+Na]+ 629.22366 251.7
[M-H]- 605.22716 243.1
[M+NH4]+ 624.26826 241.4
[M+K]+ 645.19760 252.0
[M+H-H2O]+ 589.23170 242.0
[M+HCOO]- 651.23264 238.0
[M+CH3COO]- 665.24829 253.5
[M+Na-2H]- 627.20911 241.2
[M]+ 606.23389 252.0
[M]- 606.23499 252.0
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.