CID 169492169

Scytocyclamide a2

Structural Information

Molecular Formula
C61H98N12O13
SMILES
CCCCCC1CC(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(C)C)[C@@H](C)CC)[C@@H](C)CC)CC(C)C)CC3=CC=CC=C3)CCO)CCC(=O)N
InChI
InChI=1S/C61H98N12O13/c1-11-15-17-23-40-33-49(76)65-42(25-26-48(62)75)54(79)66-41(14-4)61(86)73-28-20-24-47(73)58(83)67-43(27-29-74)55(80)69-46(32-39-21-18-16-19-22-39)56(81)68-45(31-36(7)8)57(82)71-52(38(10)13-3)60(85)72-51(37(9)12-2)59(84)70-44(30-35(5)6)53(78)63-34-50(77)64-40/h14,16,18-19,21-22,35-38,40,42-47,51-52,74H,11-13,15,17,20,23-34H2,1-10H3,(H2,62,75)(H,63,78)(H,64,77)(H,65,76)(H,66,79)(H,67,83)(H,68,81)(H,69,80)(H,70,84)(H,71,82)(H,72,85)/b41-14+/t37-,38-,40?,42-,43-,44-,45+,46+,47-,51+,52-/m0/s1
InChIKey
RKZXFUNWWLAGGB-UATNWESBSA-N
Compound name
3-[(3E,6S,16S,19R,22S,25R,28R,31S,34S)-28-benzyl-19,22-bis[(2S)-butan-2-yl]-3-ethylidene-31-(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-2,5,8,12,15,18,21,24,27,30,33-undecaoxo-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-6-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1206.7377 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1207.7450 321.3
[M+Na]+ 1229.7269 320.9
[M-H]- 1205.7304 306.7
[M+NH4]+ 1224.7715 314.9
[M+K]+ 1245.7009 296.0
[M+H-H2O]+ 1189.7350 285.3
[M+HCOO]- 1251.7359 314.6
[M+CH3COO]- 1265.7516 316.2
[M+Na-2H]- 1227.7124 316.8
[M]+ 1206.7372 321.9
[M]- 1206.7382 321.9
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.