CID 155802246

Scytocyclamide b

Structural Information

Molecular Formula
C63H110N14O19
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)C(C(C)C)O)C)C(C(C)C)O)C(C)C
InChI
InChI=1S/C63H110N14O19/c1-16-18-19-21-36-27-41(81)70-42(29(5)6)56(89)74-45(49(82)30(7)8)58(91)66-33(12)53(86)73-46(50(83)31(9)10)59(92)68-37(23-24-40(64)80)62(95)76(15)48(32(11)17-2)61(94)75-47(51(84)52(65)85)60(93)72-44(35(14)79)63(96)77-25-20-22-39(77)55(88)69-38(26-28(3)4)54(87)71-43(34(13)78)57(90)67-36/h28-39,42-51,78-79,82-84H,16-27H2,1-15H3,(H2,64,80)(H2,65,85)(H,66,91)(H,67,90)(H,68,92)(H,69,88)(H,70,81)(H,71,87)(H,72,93)(H,73,86)(H,74,89)(H,75,94)/t32-,33-,34-,35+,36?,37+,38-,39+,42+,43+,44+,45-,46-,47-,48-,49?,50?,51?/m1/s1
InChIKey
OIXICRGCRLGQCN-OBKLPJIUSA-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]-15,21-bis(1-hydroxy-2-methylpropyl)-10,18-dimethyl-34-(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

1366.8071 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1367.8144 340.1
[M+Na]+ 1389.7963 334.5
[M-H]- 1365.7998 330.5
[M+NH4]+ 1384.8409 333.0
[M+K]+ 1405.7703 313.0
[M+H-H2O]+ 1349.8044 304.9
[M+HCOO]- 1411.8053 332.0
[M+CH3COO]- 1425.8210 332.9
[M+Na-2H]- 1387.7818 342.4
[M]+ 1366.8066 335.6
[M]- 1366.8076 335.6
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.