CID 44559789

15-methoxyansamitocin p-3

Structural Information

Molecular Formula
C33H45ClN2O10
SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/C(C3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)C(C)C)C)OC)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C33H45ClN2O10/c1-17(2)30(38)45-25-15-26(37)36(6)21-13-20(14-22(41-7)27(21)34)28(43-9)18(3)11-10-12-24(42-8)33(40)16-23(44-31(39)35-33)19(4)29-32(25,5)46-29/h10-14,17,19,23-25,28-29,40H,15-16H2,1-9H3,(H,35,39)/b12-10+,18-11+/t19-,23+,24-,25+,28?,29+,32+,33+/m1/s1
InChIKey
HCVXCBYLIZAAEV-XXGGWIJGSA-N
Compound name
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,15,20-trimethoxy-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] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

664.27625 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.28353 254.3
[M+Na]+ 687.26547 261.4
[M-H]- 663.26897 253.9
[M+NH4]+ 682.31007 250.3
[M+K]+ 703.23941 262.8
[M+H-H2O]+ 647.27351 253.7
[M+HCOO]- 709.27445 247.2
[M+CH3COO]- 723.29010 265.8
[M+Na-2H]- 685.25092 250.4
[M]+ 664.27570 265.4
[M]- 664.27680 265.4
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