CID 85632472

Citrusin ii

Structural Information

Molecular Formula
C37H44N8O7
SMILES
CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)N3CCCC3C(=O)N1)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6
InChI
InChI=1S/C37H44N8O7/c1-22-37(52)45-16-8-14-30(45)36(51)43-27(17-23-9-3-2-4-10-23)34(49)42-28(18-24-19-38-26-12-6-5-11-25(24)26)33(48)40-20-31(46)39-21-32(47)44-15-7-13-29(44)35(50)41-22/h2-6,9-12,19,22,27-30,38H,7-8,13-18,20-21H2,1H3,(H,39,46)(H,40,48)(H,41,50)(H,42,49)(H,43,51)
InChIKey
QRRCCRJORDBZGC-UHFFFAOYSA-N
Compound name
21-benzyl-18-(1H-indol-3-ylmethyl)-3-methyl-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

712.3333 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.34058 247.7
[M+Na]+ 735.32252 253.4
[M-H]- 711.32602 234.7
[M+NH4]+ 730.36712 244.9
[M+K]+ 751.29646 241.1
[M+H-H2O]+ 695.33056 218.0
[M+HCOO]- 757.33150 246.3
[M+CH3COO]- 771.34715 249.7
[M+Na-2H]- 733.30797 232.6
[M]+ 712.33275 250.7
[M]- 712.33385 250.7
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