CID 10079090

Mollamide a

Structural Information

Molecular Formula
C42H61N7O7S
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C3=N[C@@H](CS3)C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N1)[C@@H](C)CC)CC5=CC=CC=C5)COC(C)(C)C=C
InChI
InChI=1S/C42H61N7O7S/c1-8-25(4)33-38(53)44-29(23-56-42(6,7)10-3)35(50)43-28(22-27-16-12-11-13-17-27)40(54)49-21-15-19-32(49)39-45-30(24-57-39)36(51)47-34(26(5)9-2)41(55)48-20-14-18-31(48)37(52)46-33/h10-13,16-17,25-26,28-34H,3,8-9,14-15,18-24H2,1-2,4-7H3,(H,43,50)(H,44,53)(H,46,52)(H,47,51)/t25-,26-,28-,29-,30-,31-,32-,33-,34-/m0/s1
InChIKey
WOJHPNQVQSSJML-RYWOMTJGSA-N
Compound name
(2S,8S,11S,14S,17S,23S,26R)-8-benzyl-14,23-bis[(2S)-butan-2-yl]-11-(2-methylbut-3-en-2-yloxymethyl)-28-thia-6,9,12,15,21,24,29-heptazatetracyclo[24.2.1.02,6.017,21]nonacos-1(29)-ene-7,10,13,16,22,25-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

807.4353 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.44258 274.5
[M+Na]+ 830.42452 281.3
[M-H]- 806.42802 264.6
[M+NH4]+ 825.46912 272.9
[M+K]+ 846.39846 266.2
[M+H-H2O]+ 790.43256 246.4
[M+HCOO]- 852.43350 273.7
[M+CH3COO]- 866.44915 276.5
[M+Na-2H]- 828.40997 263.1
[M]+ 807.43475 282.1
[M]- 807.43585 282.1
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.