CID 31961

Brn 1613496

Structural Information

Molecular Formula
C33H46N2O6
SMILES
CCC1=C(C(=C(N1)C)C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C
InChI
InChI=1S/C33H46N2O6/c1-7-24-19(2)27(20(3)34-24)28(37)40-21(4)23-10-11-32-25-9-8-22-16-31(38)13-12-29(22,5)33(25,41-31)26(36)17-30(23,32)18-35(6)14-15-39-32/h9-10,21-22,26,34,36,38H,7-8,11-18H2,1-6H3/t21?,22-,26-,29+,30?,31+,32+,33?/m1/s1
InChIKey
MMEKKZYBEQHKCI-PULVHBKXSA-N
Compound name
1-[(1R,5R,6S,9S,12R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl 5-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.3356 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.34288 217.7
[M+Na]+ 589.32482 221.7
[M+NH4]+ 584.36942 229.0
[M+K]+ 605.29876 214.6
[M-H]- 565.32832 218.6
[M+Na-2H]- 587.31027 215.4
[M]+ 566.33505 219.0
[M]- 566.33615 219.0
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.