CID 164511980

(3r,6r,9r,12r,13s,16r,19r)-7,12,17-trimethyl-13-pent-4-ynyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone

Structural Information

Molecular Formula
C36H58N4O8
SMILES
C[C@@H]1[C@@H](OC(=O)[C@H](N(C(=O)[C@H]2CCCN2C(=O)[C@H](OC(=O)[C@H](N(C(=O)[C@H](NC1=O)C(C)C)C)C(C)C)C(C)C)C)C(C)C)CCCC#C
InChI
InChI=1S/C36H58N4O8/c1-13-14-15-18-26-24(10)31(41)37-27(20(2)3)33(43)39(12)29(22(6)7)36(46)48-30(23(8)9)34(44)40-19-16-17-25(40)32(42)38(11)28(21(4)5)35(45)47-26/h1,20-30H,14-19H2,2-12H3,(H,37,41)/t24-,25-,26+,27-,28-,29-,30-/m1/s1
InChIKey
ORNJUOMQOSTPOV-MQRMGPRYSA-N
Compound name
(3R,6R,9R,12R,13S,16R,19R)-7,12,17-trimethyl-13-pent-4-ynyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.4255 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.43278 244.3
[M+Na]+ 697.41472 248.5
[M-H]- 673.41822 240.8
[M+NH4]+ 692.45932 236.6
[M+K]+ 713.38866 245.2
[M+H-H2O]+ 657.42276 236.0
[M+HCOO]- 719.42370 236.1
[M+CH3COO]- 733.43935 275.3
[M+Na-2H]- 695.40017 225.6
[M]+ 674.42495 237.1
[M]- 674.42605 237.1
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.