CID 91820350

2-[(1s,2s,5s,7s,15s)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraen-7-yl]propan-2-ol

Structural Information

Molecular Formula
C27H35NO3
SMILES
C[C@]12CC[C@H]3C4(C1CC[C@@H]5[C@@]2(C6=C(C5)C7=CC=CC=C7N6)C)C(O4)C[C@H](O3)C(C)(C)O
InChI
InChI=1S/C27H35NO3/c1-24(2,29)21-14-22-27(31-22)19-10-9-15-13-17-16-7-5-6-8-18(16)28-23(17)26(15,4)25(19,3)12-11-20(27)30-21/h5-8,15,19-22,28-29H,9-14H2,1-4H3/t15-,19?,20-,21-,22?,25-,26+,27?/m0/s1
InChIKey
ZUYOYPXENZYYBN-DAJHMGNKSA-N
Compound name
2-[(1S,2S,5S,7S,15S)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraen-7-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

421.2617 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.26898 202.3
[M+Na]+ 444.25092 215.2
[M+NH4]+ 439.29552 216.7
[M+K]+ 460.22486 207.5
[M-H]- 420.25442 214.8
[M+Na-2H]- 442.23637 206.3
[M]+ 421.26115 209.7
[M]- 421.26225 209.7
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.