CID 172429335

Campesine g

Structural Information

Molecular Formula
C35H46N6O
SMILES
CC(C)[C@H]1CN2[C@@H](CC34[C@H](NC5=CC=CC=C53)N6C[C@@H](N(CC6CC47C2=NC8=CC=CC=C78)C)C(C)C)CN1C(=O)C
InChI
InChI=1S/C35H46N6O/c1-21(2)30-19-40-24(17-38(30)6)15-34-26-11-7-9-13-28(26)37-33(34)41-20-31(22(3)4)39(23(5)42)18-25(41)16-35(34)27-12-8-10-14-29(27)36-32(35)40/h7-14,21-22,24-25,30-32,36H,15-20H2,1-6H3/t24?,25-,30+,31+,32+,34?,35?/m0/s1
InChIKey
BSARXWFAUZJLQF-BYBJAYFMSA-N
Compound name
1-[(12S,15S,25R,28S)-29-methyl-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-2,4,6,8,18,20,22-heptaen-13-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.3733 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.38058 241.8
[M+Na]+ 589.36252 244.2
[M-H]- 565.36602 240.8
[M+NH4]+ 584.40712 249.1
[M+K]+ 605.33646 234.6
[M+H-H2O]+ 549.37056 225.6
[M+HCOO]- 611.37150 233.1
[M+CH3COO]- 625.38715 241.7
[M+Na-2H]- 587.34797 231.1
[M]+ 566.37275 234.3
[M]- 566.37385 234.3
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.