CID 131769953

6a, 3'-p-dihydroxypaclitaxel

Structural Information

Molecular Formula
C45H47NO18
SMILES
CC1=C2C(C(=O)C3(C(C(C(C2(O)O)(CC1OC(=O)C(C(C4=CC=C(C=C4)O)NC(=O)C5=CC=CC=C5)O)O)OC(=O)C6=CC=CC=C6)C7(COC7C(C3O)O)OC(=O)C)C)OC(=O)C
InChI
InChI=1S/C45H47NO18/c1-21-28(62-41(56)31(50)30(24-15-17-27(49)18-16-24)46-39(54)25-11-7-5-8-12-25)19-44(57)38(63-40(55)26-13-9-6-10-14-26)34-42(4,36(53)33(61-22(2)47)29(21)45(44,58)59)35(52)32(51)37-43(34,20-60-37)64-23(3)48/h5-18,28,30-35,37-38,49-52,57-59H,19-20H2,1-4H3,(H,46,54)
InChIKey
VCMRTKHRFJRAJE-UHFFFAOYSA-N
Compound name
[4,12-diacetyloxy-15-[3-benzamido-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy-1,8,9,17,17-pentahydroxy-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

889.2793 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.28658 279.6
[M+Na]+ 912.26852 281.2
[M-H]- 888.27202 280.9
[M+NH4]+ 907.31312 280.8
[M+K]+ 928.24246 275.6
[M+H-H2O]+ 872.27656 272.4
[M+HCOO]- 934.27750 281.5
[M+CH3COO]- 948.29315 283.2
[M+Na-2H]- 910.25397 291.6
[M]+ 889.27875 288.9
[M]- 889.27985 288.9
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.