CID 362348

Cleromyrine i

Structural Information

Molecular Formula
C30H44N6O6
SMILES
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)N1)C)CC3=CC=CC=C3)C(C)C
InChI
InChI=1S/C30H44N6O6/c1-6-18(4)25-30(42)34-24(17(2)3)29(41)33-21(15-20-11-8-7-9-12-20)27(39)32-19(5)26(38)31-16-23(37)36-14-10-13-22(36)28(40)35-25/h7-9,11-12,17-19,21-22,24-25H,6,10,13-16H2,1-5H3,(H,31,38)(H,32,39)(H,33,41)(H,34,42)(H,35,40)
InChIKey
PAPASISLWQPNNI-UHFFFAOYSA-N
Compound name
9-benzyl-15-butan-2-yl-6-methyl-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.3322 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.33948 243.6
[M+Na]+ 607.32142 244.2
[M-H]- 583.32492 236.8
[M+NH4]+ 602.36602 235.2
[M+K]+ 623.29536 237.0
[M+H-H2O]+ 567.32946 238.1
[M+HCOO]- 629.33040 236.6
[M+CH3COO]- 643.34605 245.1
[M+Na-2H]- 605.30687 228.1
[M]+ 584.33165 228.6
[M]- 584.33275 228.6
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.