CID 169492171

Scytocyclamide b2

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)CC(=O)N)[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/C63H110N14O18/c1-16-18-19-21-37-27-44(82)71-45(30(5)6)57(89)75-48(51(83)31(7)8)59(91)66-34(12)53(85)74-49(52(84)32(9)10)60(92)68-38(23-24-42(64)80)62(94)76(15)50(33(11)17-2)61(93)70-40(28-43(65)81)55(87)73-47(36(14)79)63(95)77-25-20-22-41(77)56(88)69-39(26-29(3)4)54(86)72-46(35(13)78)58(90)67-37/h29-41,45-52,78-79,83-84H,16-28H2,1-15H3,(H2,64,80)(H2,65,81)(H,66,91)(H,67,90)(H,68,92)(H,69,88)(H,70,93)(H,71,82)(H,72,86)(H,73,87)(H,74,85)(H,75,89)/t33-,34-,35+,36-,37?,38-,39+,40+,41-,45-,46-,47+,48+,49+,50-,51?,52?/m0/s1
InChIKey
ZDTMYQLDHDONSC-NOSQDEANSA-N
Compound name
3-[(3R,6R,9S,12S,15R,18S,21R,24S,31S,34R,37S)-6-(2-amino-2-oxoethyl)-9-[(2S)-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

1350.8123 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1351.819576 340.8
[M+Na]+ 1373.801518 335.8
[M-H]- 1349.805024 330.3
[M+NH4]+ 1368.846123 333.7
[M+K]+ 1389.775458 313.5
[M+H-H2O]+ 1333.809560 305.5
[M+HCOO]- 1395.810501 332.7
[M+CH3COO]- 1409.826151 333.6
[M+Na-2H]- 1371.786966 342.2
[M]+ 1350.81175142 337.1
[M]- 1350.81284858 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.