CID 24899403

Mollamide c

Structural Information

Molecular Formula
C30H46N6O6S
SMILES
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C3=NC(=CS3)C(=O)N1)CC(C)C)COC(C)(C)C=C
InChI
InChI=1S/C30H46N6O6S/c1-8-18(5)24-29(41)36-12-10-11-22(36)27(40)31-14-23(37)32-20(15-42-30(6,7)9-2)25(38)33-19(13-17(3)4)28-34-21(16-43-28)26(39)35-24/h9,16-20,22,24H,2,8,10-15H2,1,3-7H3,(H,31,40)(H,32,37)(H,33,38)(H,35,39)/t18-,19-,20-,22-,24-/m0/s1
InChIKey
XUWMKNIBSBACMR-RNDDGGPQSA-N
Compound name
(4S,10S,16S,19S)-4-[(2S)-butan-2-yl]-16-(2-methylbut-3-en-2-yloxymethyl)-19-(2-methylpropyl)-21-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.06,10]tricosa-1(22),20(23)-diene-2,5,11,14,17-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.31995 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.32723 248.5
[M+Na]+ 641.30917 249.5
[M-H]- 617.31267 239.8
[M+NH4]+ 636.35377 244.2
[M+K]+ 657.28311 244.6
[M+H-H2O]+ 601.31721 248.1
[M+HCOO]- 663.31815 238.1
[M+CH3COO]- 677.33380 250.0
[M+Na-2H]- 639.29462 235.7
[M]+ 618.31940 242.7
[M]- 618.32050 242.7
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.