CID 164511598

Dtxsid701047210

Structural Information

Molecular Formula
C37H64N4O8
SMILES
CCCCC[C@H]1[C@H](C(=O)N[C@@H](C(=O)N([C@@H](C(=O)O[C@@H](C(=O)N2CCC[C@@H]2C(=O)N([C@@H](C(=O)O1)C(C)C)C)[C@H](C)CC)C(C)C)C)C(C)C)C
InChI
InChI=1S/C37H64N4O8/c1-13-15-16-19-27-25(10)32(42)38-28(21(3)4)34(44)40(12)30(23(7)8)37(47)49-31(24(9)14-2)35(45)41-20-17-18-26(41)33(43)39(11)29(22(5)6)36(46)48-27/h21-31H,13-20H2,1-12H3,(H,38,42)/t24-,25-,26-,27+,28-,29-,30-,31-/m1/s1
InChIKey
DOBIBZDFHDCVHA-JDJPZZDVSA-N
Compound name
(3R,6R,9R,12R,13S,16R,19R)-3-[(2R)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9,16-tri(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

692.4724 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.47968 266.7
[M+Na]+ 715.46162 268.4
[M-H]- 691.46512 265.6
[M+NH4]+ 710.50622 258.4
[M+K]+ 731.43556 266.9
[M+H-H2O]+ 675.46966 265.3
[M+HCOO]- 737.47060 261.2
[M+CH3COO]- 751.48625 281.6
[M+Na-2H]- 713.44707 246.1
[M]+ 692.47185 266.1
[M]- 692.47295 266.1
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.