CID 44480487

Alotamide a

Structural Information

Molecular Formula
C32H49N3O5S
SMILES
CC\1C/C=C/C=C(/CC(OC(=O)[C@@H](N(C(=O)[C@H]2CSC(=N2)[C@@H]3CCCN3C(=O)/C(=C1)/C)C)C(C)C)CC(C)OC)\C
InChI
InChI=1S/C32H49N3O5S/c1-20(2)28-32(38)40-25(18-24(6)39-8)17-22(4)13-10-9-12-21(3)16-23(5)30(36)35-15-11-14-27(35)29-33-26(19-41-29)31(37)34(28)7/h9-10,13,16,20-21,24-28H,11-12,14-15,17-19H2,1-8H3/b10-9+,22-13+,23-16+/t21?,24?,25?,26-,27+,28+/m1/s1
InChIKey
NCUIESRBHFXRKK-LLEBMXSWSA-N
Compound name
(2S,8E,12E,14E,20S,23S)-17-(2-methoxypropyl)-8,10,15,21-tetramethyl-20-propan-2-yl-18-oxa-25-thia-6,21,26-triazatricyclo[21.2.1.02,6]hexacosa-1(26),8,12,14-tetraene-7,19,22-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

587.3393 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.34658 241.8
[M+Na]+ 610.32852 245.8
[M-H]- 586.33202 243.4
[M+NH4]+ 605.37312 244.4
[M+K]+ 626.30246 243.9
[M+H-H2O]+ 570.33656 241.3
[M+HCOO]- 632.33750 241.6
[M+CH3COO]- 646.35315 252.3
[M+Na-2H]- 608.31397 227.8
[M]+ 587.33875 243.0
[M]- 587.33985 243.0
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

No patent data available for this compound.