CID 172429333

Campesine e

Structural Information

Molecular Formula
C34H46N6O
SMILES
CC(C)[C@H]1CN2[C@@H]3C4(C[C@H]5CN([C@H](CN5[C@@H]6C4(CC2CN1)C7=CC=CC=C7N6)C(C)C)C(=O)C)C8=CC=CC=C8N3
InChI
InChI=1S/C34H46N6O/c1-20(2)29-18-39-23(16-35-29)14-33-25-10-6-8-12-27(25)37-32(33)40-19-30(21(3)4)38(22(5)41)17-24(40)15-34(33)26-11-7-9-13-28(26)36-31(34)39/h6-13,20-21,23-24,29-32,35-37H,14-19H2,1-5H3/t23?,24-,29+,30+,31+,32+,33?,34?/m0/s1
InChIKey
NJNCAOZBUVHJMN-LQLHSHTNSA-N
Compound name
1-[(9R,12S,15S,25R,28S)-12,28-di(propan-2-yl)-8,10,13,24,26,29-hexazaoctacyclo[15.15.0.01,9.02,7.010,15.017,25.018,23.026,31]dotriaconta-2,4,6,18,20,22-hexaen-13-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.3733 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.38058 235.9
[M+Na]+ 577.36252 236.6
[M-H]- 553.36602 232.2
[M+NH4]+ 572.40712 242.4
[M+K]+ 593.33646 226.3
[M+H-H2O]+ 537.37056 220.9
[M+HCOO]- 599.37150 223.7
[M+CH3COO]- 613.38715 234.6
[M+Na-2H]- 575.34797 225.3
[M]+ 554.37275 223.9
[M]- 554.37385 223.9
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

No patent data available for this compound.