CID 146684866

Anacyclamide b7

Structural Information

Molecular Formula
C36H59N9O7S
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)[C@@H](C)CC)CC(C)C)CC3=CN=CN3)CCSC
InChI
InChI=1S/C36H59N9O7S/c1-8-21(5)29-34(50)38-18-28(46)43-30(22(6)9-2)35(51)40-24(12-14-53-7)31(47)42-26(16-23-17-37-19-39-23)36(52)45-13-10-11-27(45)33(49)41-25(15-20(3)4)32(48)44-29/h17,19-22,24-27,29-30H,8-16,18H2,1-7H3,(H,37,39)(H,38,50)(H,40,51)(H,41,49)(H,42,47)(H,43,46)(H,44,48)/t21-,22-,24-,25-,26-,27-,29-,30-/m0/s1
InChIKey
XCHQWQBZWWDLDN-PTYPHENBSA-N
Compound name
(3S,6S,9S,15S,18S,21S)-9,15-bis[(2S)-butan-2-yl]-3-(1H-imidazol-5-ylmethyl)-18-(2-methylpropyl)-6-(2-methylsulfanylethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

761.42584 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.43312 265.2
[M+Na]+ 784.41506 269.3
[M-H]- 760.41856 250.8
[M+NH4]+ 779.45966 261.3
[M+K]+ 800.38900 250.2
[M+H-H2O]+ 744.42310 235.8
[M+HCOO]- 806.42404 262.3
[M+CH3COO]- 820.43969 265.4
[M+Na-2H]- 782.40051 253.9
[M]+ 761.42529 269.5
[M]- 761.42639 269.5
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.