CID 168010382

Arthrospiramide a

Structural Information

Molecular Formula
C40H51N9O7S3
SMILES
CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N3CCCC3C4=NC(=CS4)C(=O)NC(C5=NC(=CS5)C(=O)NCC(=O)N1)CC6=CC=CC=C6)CCSC
InChI
InChI=1S/C40H51N9O7S3/c1-23(2)17-27-40(56)48-14-7-11-30(48)36(54)42-20-32(50)43-25(13-16-57-3)39(55)49-15-8-12-31(49)38-47-29(22-59-38)35(53)45-26(18-24-9-5-4-6-10-24)37-46-28(21-58-37)34(52)41-19-33(51)44-27/h4-6,9-10,21-23,25-27,30-31H,7-8,11-20H2,1-3H3,(H,41,52)(H,42,54)(H,43,50)(H,44,51)(H,45,53)/t25-,26?,27-,30-,31?/m0/s1
InChIKey
WIQLKXXEQJMMCB-RIKHEZEDSA-N
Compound name
(8S,14S,20S)-30-benzyl-20-(2-methylpropyl)-8-(2-methylsulfanylethyl)-28,35-dithia-6,9,12,18,21,24,31,36,37-nonazapentacyclo[31.2.1.126,29.02,6.014,18]heptatriaconta-1(36),26,29(37),33-tetraene-7,10,13,19,22,25,32-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

865.3074 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.31468 246.5
[M+Na]+ 888.29662 257.7
[M-H]- 864.30012 237.5
[M+NH4]+ 883.34122 247.2
[M+K]+ 904.27056 244.7
[M+H-H2O]+ 848.30466 222.3
[M+HCOO]- 910.30560 248.3
[M+CH3COO]- 924.32125 251.4
[M+Na-2H]- 886.28207 231.0
[M]+ 865.30685 263.7
[M]- 865.30795 263.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.