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 226.7
[M+Na]+ 589.32482 230.6
[M-H]- 565.32832 228.8
[M+NH4]+ 584.36942 241.4
[M+K]+ 605.29876 225.5
[M+H-H2O]+ 549.33286 215.6
[M+HCOO]- 611.33380 218.7
[M+CH3COO]- 625.34945 229.2
[M+Na-2H]- 587.31027 224.6
[M]+ 566.33505 225.6
[M]- 566.33615 225.6
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.