CID 172429300

3-desmethyl okaramine b

Structural Information

Molecular Formula
C32H32N4O5
SMILES
C[C@H]1[C@@]23[C@@]([C@@H]([C@]4(N2C(=O)/C/5=C/C6=C(C(/C=C\N5C4=O)(C)C)NC7=CC=CC=C76)O)O)(C8=CC=CC=C8N3C1(C)C)O
InChI
InChI=1S/C32H32N4O5/c1-17-29(4,5)35-22-13-9-7-11-20(22)30(40)26(38)31(41)27(39)34-15-14-28(2,3)24-19(18-10-6-8-12-21(18)33-24)16-23(34)25(37)36(31)32(17,30)35/h6-17,26,33,38,40-41H,1-5H3/b15-14-,23-16-/t17-,26+,30+,31+,32+/m1/s1
InChIKey
JWRNRFACRHGGSB-YWIITEAUSA-N
Compound name
(1Z,4S,5R,14R,15S,16S,19Z)-14,15,16-trihydroxy-5,6,6,21,21-pentamethyl-3,7,18,23-tetrazaoctacyclo[16.13.0.03,16.04,7.04,14.08,13.022,30.024,29]hentriaconta-1(31),8,10,12,19,22(30),24,26,28-nonaene-2,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.23724 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.24452 246.1
[M+Na]+ 575.22646 252.0
[M-H]- 551.22996 247.1
[M+NH4]+ 570.27106 250.8
[M+K]+ 591.20040 248.8
[M+H-H2O]+ 535.23450 237.8
[M+HCOO]- 597.23544 244.8
[M+CH3COO]- 611.25109 244.4
[M+Na-2H]- 573.21191 237.1
[M]+ 552.23669 249.9
[M]- 552.23779 249.9
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.