CID 169492172

Scytocyclamide b3

Structural Information

Molecular Formula
C63H110N14O17
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)CC(C)C)C)C(C(C)C)O)C(C)C
InChI
InChI=1S/C63H110N14O17/c1-16-18-19-21-38-28-46(82)72-47(32(7)8)58(89)75-50(52(83)33(9)10)60(91)66-35(12)53(84)69-40(26-30(3)4)54(85)68-39(23-24-44(64)80)62(93)76(15)51(34(11)17-2)61(92)71-42(29-45(65)81)56(87)74-49(37(14)79)63(94)77-25-20-22-43(77)57(88)70-41(27-31(5)6)55(86)73-48(36(13)78)59(90)67-38/h30-43,47-52,78-79,83H,16-29H2,1-15H3,(H2,64,80)(H2,65,81)(H,66,91)(H,67,90)(H,68,85)(H,69,84)(H,70,88)(H,71,92)(H,72,82)(H,73,86)(H,74,87)(H,75,89)/t34-,35-,36+,37-,38?,39-,40+,41+,42+,43-,47-,48-,49+,50+,51-,52?/m0/s1
InChIKey
FIBARFWLQNLEOK-LYMHVENWSA-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]-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

1334.8174 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1335.8247 341.4
[M+Na]+ 1357.8066 337.2
[M-H]- 1333.8101 330.1
[M+NH4]+ 1352.8512 334.4
[M+K]+ 1373.7806 314.0
[M+H-H2O]+ 1317.8147 306.2
[M+HCOO]- 1379.8156 333.4
[M+CH3COO]- 1393.8313 334.3
[M+Na-2H]- 1355.7921 341.9
[M]+ 1334.8169 338.5
[M]- 1334.8179 338.5
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.