CID 171990362

Alotamide b

Structural Information

Molecular Formula
C36H49N3O5S
SMILES
C[C@@H]\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)CC4=CC=CC=C4)CC(C)OC)\C
InChI
InChI=1S/C36H49N3O5S/c1-24-13-10-11-14-25(2)20-29(21-27(4)43-6)44-36(42)32(22-28-15-8-7-9-16-28)38(5)35(41)30-23-45-33(37-30)31-17-12-18-39(31)34(40)26(3)19-24/h7-11,14-16,19,24,27,29-32H,12-13,17-18,20-23H2,1-6H3/b11-10+,25-14+,26-19+/t24-,27?,29?,30+,31+,32+/m1/s1
InChIKey
MKNSSNXCOLHDIX-XNMXWLHRSA-N
Compound name
(2S,8E,10R,12E,14E,20S,23R)-20-benzyl-17-(2-methoxypropyl)-8,10,15,21-tetramethyl-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

0
References

0
Patents

635.3393 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.34658 250.7
[M+Na]+ 658.32852 254.4
[M-H]- 634.33202 255.2
[M+NH4]+ 653.37312 250.8
[M+K]+ 674.30246 251.4
[M+H-H2O]+ 618.33656 248.3
[M+HCOO]- 680.33750 251.6
[M+CH3COO]- 694.35315 253.4
[M+Na-2H]- 656.31397 237.4
[M]+ 635.33875 251.0
[M]- 635.33985 251.0
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.