CID 32067

Brn 1613384

Structural Information

Molecular Formula
C31H42N2O6
SMILES
CC1=CC(=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
InChI
InChI=1S/C31H42N2O6/c1-18-14-22(19(2)32-18)26(35)38-20(3)23-8-9-30-24-7-6-21-15-29(36)11-10-27(21,4)31(24,39-29)25(34)16-28(23,30)17-33(5)12-13-37-30/h7-8,14,20-21,25,32,34,36H,6,9-13,15-17H2,1-5H3/t20?,21-,25-,27+,28?,29+,30+,31?/m1/s1
InChIKey
FEJYTCQEXYRBQW-NARMBRKISA-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 2,5-dimethyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.30426 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.31154 210.8
[M+Na]+ 561.29348 214.8
[M+NH4]+ 556.33808 222.3
[M+K]+ 577.26742 207.9
[M-H]- 537.29698 211.7
[M+Na-2H]- 559.27893 209.0
[M]+ 538.30371 212.1
[M]- 538.30481 212.1
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.