CID 155802207

Scytocyclamide c

Structural Information

Molecular Formula
C63H110N14O18
SMILES
CCCCCC1CC(=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)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)N1)[C@@H](C)O)CC(C)C)[C@H](C)O)C(C(=O)N)O)[C@H](C)CC)C)CCC(=O)N)CC(C)C)C)C(C(C)C)O)C(C)C
InChI
InChI=1S/C63H110N14O18/c1-16-18-19-21-37-28-43(81)71-44(31(7)8)57(89)74-47(50(82)32(9)10)59(91)66-34(12)53(85)69-39(26-29(3)4)54(86)68-38(23-24-42(64)80)62(94)76(15)49(33(11)17-2)61(93)75-48(51(83)52(65)84)60(92)73-46(36(14)79)63(95)77-25-20-22-41(77)56(88)70-40(27-30(5)6)55(87)72-45(35(13)78)58(90)67-37/h29-41,44-51,78-79,82-83H,16-28H2,1-15H3,(H2,64,80)(H2,65,84)(H,66,91)(H,67,90)(H,68,86)(H,69,85)(H,70,88)(H,71,81)(H,72,87)(H,73,92)(H,74,89)(H,75,93)/t33-,34-,35-,36+,37?,38+,39-,40-,41+,44+,45+,46+,47-,48-,49-,50?,51?/m1/s1
InChIKey
MXJFACMBSIQIJG-RAVCUMSJSA-N
Compound name
3-[(3S,6R,9R,12S,15R,18R,21R,24S,31S,34R,37S)-6-(2-amino-1-hydroxy-2-oxoethyl)-9-[(2R)-butan-2-yl]-31-[(1R)-1-hydroxyethyl]-3-[(1S)-1-hydroxyethyl]-21-(1-hydroxy-2-methylpropyl)-10,18-dimethyl-15,34-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-28-pentyl-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1350.8123 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1351.8196 340.8
[M+Na]+ 1373.8015 335.8
[M-H]- 1349.8050 330.3
[M+NH4]+ 1368.8461 333.7
[M+K]+ 1389.7755 313.5
[M+H-H2O]+ 1333.8096 305.5
[M+HCOO]- 1395.8105 332.7
[M+CH3COO]- 1409.8262 333.6
[M+Na-2H]- 1371.7870 342.2
[M]+ 1350.8118 337.1
[M]- 1350.8128 337.1
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

No patent data available for this compound.