CID 14312904

Okaramine b

Structural Information

Molecular Formula
C33H34N4O5
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)OC)(C8=CC=CC=C8N3C1(C)C)O
InChI
InChI=1S/C33H34N4O5/c1-18-30(4,5)36-23-14-10-8-12-21(23)31(40)27(42-6)32(41)28(39)35-16-15-29(2,3)25-20(19-11-7-9-13-22(19)34-25)17-24(35)26(38)37(32)33(18,31)36/h7-18,27,34,40-41H,1-6H3/b16-15-,24-17-/t18-,27+,31+,32+,33+/m1/s1
InChIKey
PNJDFZNVNWQTFD-KTJJPEJQSA-N
Compound name
(1Z,4S,5R,14R,15S,16S,19Z)-14,16-dihydroxy-15-methoxy-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

8
References

2
Patents

566.2529 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.26018 248.0
[M+Na]+ 589.24212 253.8
[M-H]- 565.24562 249.4
[M+NH4]+ 584.28672 252.6
[M+K]+ 605.21606 250.7
[M+H-H2O]+ 549.25016 239.4
[M+HCOO]- 611.25110 247.0
[M+CH3COO]- 625.26675 246.3
[M+Na-2H]- 587.22757 238.8
[M]+ 566.25235 252.4
[M]- 566.25345 252.4
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

patents stripe