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

1
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

patents stripe