CID 24899159

Mollamide b

Structural Information

Molecular Formula
C36H52N6O6S
SMILES
C[C@H]([C@H]1C(=O)N[C@H](C2=N[C@@H](CS2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)CC4=CC=CC=C4)C(C)C)C(C)C)OC(C)(C)C=C
InChI
InChI=1S/C36H52N6O6S/c1-9-36(7,8)48-22(6)29-33(46)40-28(21(4)5)34-38-25(19-49-34)30(43)39-27(20(2)3)32(45)37-24(18-23-14-11-10-12-15-23)35(47)42-17-13-16-26(42)31(44)41-29/h9-12,14-15,20-22,24-29H,1,13,16-19H2,2-8H3,(H,37,45)(H,39,43)(H,40,46)(H,41,44)/t22-,24+,25+,26+,27+,28+,29+/m1/s1
InChIKey
DXCFOKOBTQHBHK-GBUGJBKCSA-N
Compound name
(2S,5S,8S,14S,17S,20R)-14-benzyl-5-[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

696.3669 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.37418 260.8
[M+Na]+ 719.35612 259.5
[M-H]- 695.35962 254.9
[M+NH4]+ 714.40072 252.8
[M+K]+ 735.33006 254.8
[M+H-H2O]+ 679.36416 260.0
[M+HCOO]- 741.36510 247.6
[M+CH3COO]- 755.38075 265.6
[M+Na-2H]- 717.34157 246.1
[M]+ 696.36635 253.3
[M]- 696.36745 253.3
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.