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]+ 522.321426 222.2
[M+Na]+ 544.303368 229.7
[M-H]- 520.306874 225.8
[M+NH4]+ 539.347973 233.9
[M+K]+ 560.277308 226.0
[M+H-H2O]+ 504.311410 216.9
[M+HCOO]- 566.312351 218.1
[M+CH3COO]- 580.328001 227.0
[M+Na-2H]- 542.288816 222.9
[M]+ 521.31360142 226.4
[M]- 521.31469858 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.