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 199.0
[M+Na]+ 444.25092 208.0
[M-H]- 420.25442 204.5
[M+NH4]+ 439.29552 213.6
[M+K]+ 460.22486 203.5
[M+H-H2O]+ 404.25896 192.4
[M+HCOO]- 466.25990 199.3
[M+CH3COO]- 480.27555 206.2
[M+Na-2H]- 442.23637 201.2
[M]+ 421.26115 200.5
[M]- 421.26225 200.5
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.