CID 71300940

Ansamitocin p-4

Structural Information

Molecular Formula
C33H45ClN2O9
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)CC(C)C)C)/C)OC)(NC(=O)O2)O
InChI
InChI=1S/C33H45ClN2O9/c1-18(2)12-28(38)44-26-16-27(37)36(6)22-14-21(15-23(41-7)29(22)34)13-19(3)10-9-11-25(42-8)33(40)17-24(43-31(39)35-33)20(4)30-32(26,5)45-30/h9-11,14-15,18,20,24-26,30,40H,12-13,16-17H2,1-8H3,(H,35,39)/b11-9-,19-10+/t20-,24+,25-,26-,30-,32+,33+/m1/s1
InChIKey
BGEJBAMYTJMJPW-XVZAFFKESA-N
Compound name
[(1S,2R,3R,5S,6R,16E,18Z,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] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

280
Patents

648.2814 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.28868 252.5
[M+Na]+ 671.27062 259.2
[M-H]- 647.27412 251.7
[M+NH4]+ 666.31522 248.9
[M+K]+ 687.24456 259.7
[M+H-H2O]+ 631.27866 251.4
[M+HCOO]- 693.27960 245.4
[M+CH3COO]- 707.29525 262.1
[M+Na-2H]- 669.25607 248.4
[M]+ 648.28085 261.6
[M]- 648.28195 261.6
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