CID 431674

Staphisine

Structural Information

Molecular Formula
C43H60N2O2
SMILES
CC12CCCC34C1CCC56C3CC(C(C5C4N(C2)C)OC)C7(C6)CCC89C1C8C=C2C3=C(CCC2(C1)C9O7)C1(CC(C3)CN(C1)C)C
InChI
InChI=1S/C43H60N2O2/c1-37-9-6-10-43-31(37)8-12-40-21-41(29(17-32(40)43)34(46-5)33(40)35(43)45(4)23-37)13-14-42-28-16-27-25-15-24-18-38(2,22-44(3)20-24)26(25)7-11-39(27,19-30(28)42)36(42)47-41/h16,24,28-36H,6-15,17-23H2,1-5H3
InChIKey
VQVYYLMLZPYPBR-UHFFFAOYSA-N
Compound name
10'-methoxy-5,5',7,7'-tetramethylspiro[20-oxa-7-azaheptacyclo[13.6.1.15,9.01,12.04,11.014,16.016,21]tricosa-4(11),12-diene-19,12'-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.46545 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.47273 168.6
[M+Na]+ 659.45467 163.9
[M-H]- 635.45817 162.7
[M+NH4]+ 654.49927 180.7
[M+K]+ 675.42861 156.4
[M+H-H2O]+ 619.46271 135.5
[M+HCOO]- 681.46365 141.9
[M+CH3COO]- 695.47930 164.9
[M+Na-2H]- 657.44012 161.5
[M]+ 636.46490 161.3
[M]- 636.46600 161.3
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.