CID 6447530

32-normaytansinol

Structural Information

Molecular Formula
C27H35ClN2O8
SMILES
CC1C2CC(C(/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)NC(=O)CC(C4(C1O4)C)O)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C27H35ClN2O8/c1-14-7-6-8-21(36-5)27(34)13-19(37-25(33)30-27)15(2)24-26(3,38-24)20(31)12-22(32)29-17-10-16(9-14)11-18(35-4)23(17)28/h6-8,10-11,15,19-21,24,31,34H,9,12-13H2,1-5H3,(H,29,32)(H,30,33)/b8-6+,14-7+
InChIKey
JBDQVPLQXBJTHH-LEYKSEKISA-N
Compound name
(16E,18E)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

550.2082 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.21548 217.8
[M+Na]+ 573.19742 230.5
[M+NH4]+ 568.24202 224.4
[M+K]+ 589.17136 223.9
[M-H]- 549.20092 226.9
[M+Na-2H]- 571.18287 219.5
[M]+ 550.20765 223.5
[M]- 550.20875 223.5
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

patents stripe