CID 91820158

(1s,2r,5s,7s,12s,15s)-1,2-dimethyl-7-[2-(3-methylbut-2-enoxy)propan-2-yl]-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol

Structural Information

Molecular Formula
C32H43NO5
SMILES
CC(=CCOC(C)(C)[C@@H]1C(C2C3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(C6=C(C5)C7=CC=CC=C7N6)C)O)C)O)C
InChI
InChI=1S/C32H43NO5/c1-18(2)13-16-36-28(3,4)26-24(34)27-32(38-27)23(37-26)12-14-29(5)30(6)19(11-15-31(29,32)35)17-21-20-9-7-8-10-22(20)33-25(21)30/h7-10,13,19,23-24,26-27,33-35H,11-12,14-17H2,1-6H3/t19-,23-,24?,26-,27?,29+,30+,31-,32?/m0/s1
InChIKey
GLVMTITYOKYZRQ-JZKQHWSLSA-N
Compound name
(1S,2R,5S,7S,12S,15S)-1,2-dimethyl-7-[2-(3-methylbut-2-enoxy)propan-2-yl]-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

521.31415 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.32143 222.2
[M+Na]+ 544.30337 229.7
[M-H]- 520.30687 225.8
[M+NH4]+ 539.34797 233.9
[M+K]+ 560.27731 226.0
[M+H-H2O]+ 504.31141 216.9
[M+HCOO]- 566.31235 218.1
[M+CH3COO]- 580.32800 227.0
[M+Na-2H]- 542.28882 222.9
[M]+ 521.31360 226.4
[M]- 521.31470 226.4
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

No patent data available for this compound.