CID 172429329

Campesine d

Structural Information

Molecular Formula
C35H48N6O
SMILES
CC(C)[C@H]1CN2[C@@H](CC34[C@H](NC5=CC=CC=C53)N6C[C@@H](N(CC6CC47[C@@H]2NC8=CC=CC=C78)C)C(C)C)CN1C(=O)C
InChI
InChI=1S/C35H48N6O/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/h7-14,21-22,24-25,30-33,36-37H,15-20H2,1-6H3/t24?,25-,30+,31+,32+,33+,34?,35?/m0/s1
InChIKey
SBDJLLLZXXCPAH-SPRIUAQDSA-N
Compound name
1-[(9R,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-2,4,6,18,20,22-hexaen-13-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.389 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.39628 242.1
[M+Na]+ 591.37822 243.3
[M-H]- 567.38172 239.5
[M+NH4]+ 586.42282 248.7
[M+K]+ 607.35216 233.4
[M+H-H2O]+ 551.38626 226.6
[M+HCOO]- 613.38720 230.7
[M+CH3COO]- 627.40285 241.0
[M+Na-2H]- 589.36367 230.3
[M]+ 568.38845 231.9
[M]- 568.38955 231.9
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.