CID 70697324

Mollamide f

Structural Information

Molecular Formula
C33H46N6O5S
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@@H](C4=N[C@H](CS4)C(=O)N1)CC5=CC=CC=C5)C(C)C
InChI
InChI=1S/C33H46N6O5S/c1-5-20(4)27-30(42)36-26(19(2)3)33(44)39-16-10-14-25(39)32(43)38-15-9-13-24(38)29(41)34-22(17-21-11-7-6-8-12-21)31-35-23(18-45-31)28(40)37-27/h6-8,11-12,19-20,22-27H,5,9-10,13-18H2,1-4H3,(H,34,41)(H,36,42)(H,37,40)/t20-,22+,23+,24-,25-,26-,27-/m0/s1
InChIKey
PCJVGSSHAGXUGI-NIGUMGSVSA-N
Compound name
(2R,5S,11S,17S,20S,23S)-2-benzyl-20-[(2S)-butan-2-yl]-17-propan-2-yl-25-thia-3,9,15,18,21,26-hexazatetracyclo[21.2.1.05,9.011,15]hexacos-1(26)-ene-4,10,16,19,22-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

638.325 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.33228 245.6
[M+Na]+ 661.31422 246.4
[M-H]- 637.31772 242.7
[M+NH4]+ 656.35882 243.6
[M+K]+ 677.28816 242.0
[M+H-H2O]+ 621.32226 244.7
[M+HCOO]- 683.32320 236.5
[M+CH3COO]- 697.33885 244.7
[M+Na-2H]- 659.29967 228.8
[M]+ 638.32445 238.0
[M]- 638.32555 238.0
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.