CID 122748

Elatine

Structural Information

Molecular Formula
C38H50N2O10
SMILES
CCN1CC2(CC[C@H](C34C2[C@H](C5(C31)C6(C[C@@H](C7CC4C6[C@H]7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)C[C@@H](C9=O)C
InChI
InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20-,22?,23?,25-,26+,28?,29-,30?,31+,34?,35?,36?,37?,38?/m0/s1
InChIKey
KOWWOODYPWDWOJ-PIXKQMHVSA-N
Compound name
[(4S,6S,19R,21R)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.34656 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.35384 235.8
[M+Na]+ 717.33578 236.4
[M-H]- 693.33928 244.1
[M+NH4]+ 712.38038 247.8
[M+K]+ 733.30972 236.1
[M+H-H2O]+ 677.34382 229.0
[M+HCOO]- 739.34476 231.2
[M+CH3COO]- 753.36041 238.8
[M+Na-2H]- 715.32123 265.7
[M]+ 694.34601 242.4
[M]- 694.34711 242.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.