CID 137448679

Nhwd-870

Structural Information

Molecular Formula
C29H29N7O
SMILES
CC1=C(N(N=N1)C)C2=CC3=C(C4=C(N3[C@@H](C5CCOCC5)C6=CC=CC=C6)C=C7C(=C4)C=NN7C)N=C2
InChI
InChI=1S/C29H29N7O/c1-18-28(35(3)33-32-18)22-14-26-27(30-16-22)23-13-21-17-31-34(2)24(21)15-25(23)36(26)29(19-7-5-4-6-8-19)20-9-11-37-12-10-20/h4-8,13-17,20,29H,9-12H2,1-3H3/t29-/m1/s1
InChIKey
YMSCCGUMGIFOSI-GDLZYMKVSA-N
Compound name
5-(3,5-dimethyltriazol-4-yl)-12-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

509
Patents

491.24335 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.25063 216.9
[M+Na]+ 514.23257 235.7
[M+NH4]+ 509.27717 223.5
[M+K]+ 530.20651 232.8
[M-H]- 490.23607 224.6
[M+Na-2H]- 512.21802 224.4
[M]+ 491.24280 222.1
[M]- 491.24390 222.1
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