CID 172429299

12-deshydroxyl okaramine e

Structural Information

Molecular Formula
C32H32N4O3
SMILES
CC1[C@]23[C@](C[C@@H]4N2C(=O)/C/5=C/C6=C(C(/C=C\N5C4=O)(C)C)NC7=CC=CC=C76)(C8=CC=CC=C8N3C1(C)C)O
InChI
InChI=1S/C32H32N4O3/c1-18-30(4,5)36-23-13-9-7-11-21(23)31(39)17-25-27(37)34-15-14-29(2,3)26-20(19-10-6-8-12-22(19)33-26)16-24(34)28(38)35(25)32(18,31)36/h6-16,18,25,33,39H,17H2,1-5H3/b15-14-,24-16-/t18?,25-,31-,32-/m0/s1
InChIKey
KMFKNAATJIDJKG-XKGDPUPASA-N
Compound name
(1Z,4R,14S,16S,19Z)-14-hydroxy-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

520.24744 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.25472 237.6
[M+Na]+ 543.23666 243.6
[M-H]- 519.24016 239.5
[M+NH4]+ 538.28126 242.7
[M+K]+ 559.21060 240.0
[M+H-H2O]+ 503.24470 228.8
[M+HCOO]- 565.24564 237.7
[M+CH3COO]- 579.26129 236.7
[M+Na-2H]- 541.22211 228.6
[M]+ 520.24689 241.1
[M]- 520.24799 241.1
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.