CID 3009716

10,12-dimethyl-n-[tetrahydroxy-[(1r)-1-hydroxyethyl]-[(1r)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-[(1r)-1-hydroxy-3-(methylamino)propyl]-hexaoxo-[?]yl]tetradecanamide

Structural Information

Molecular Formula
C51H84N8O15
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H](CC4=CC=C(C=C4)O)O)[C@@H](CCNC)O)O)O)O
InChI
InChI=1S/C51H84N8O15/c1-6-28(2)23-29(3)13-11-9-7-8-10-12-14-40(67)53-34-26-39(66)47(70)57-49(72)44-37(64)20-22-58(44)51(74)43(36(63)19-21-52-5)56-48(71)42(38(65)24-31-15-17-32(61)18-16-31)55-46(69)35-25-33(62)27-59(35)50(73)41(30(4)60)54-45(34)68/h15-18,28-30,33-39,41-44,47,52,60-66,70H,6-14,19-27H2,1-5H3,(H,53,67)(H,54,68)(H,55,69)(H,56,71)(H,57,72)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,39-,41+,42+,43+,44+,47-/m1/s1
InChIKey
DSNPQGZCKYCSOX-RGOSRFBMSA-N
Compound name
10,12-dimethyl-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[(1R)-1-hydroxy-3-(methylamino)propyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]tetradecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1048.6056 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.6129 311.7
[M+Na]+ 1071.5948 311.4
[M-H]- 1047.5983 303.4
[M+NH4]+ 1066.6394 308.2
[M+K]+ 1087.5688 299.5
[M+H-H2O]+ 1031.6029 281.3
[M+HCOO]- 1093.6038 308.0
[M+CH3COO]- 1107.6195 310.0
[M+Na-2H]- 1069.5803 316.3
[M]+ 1048.6051 315.9
[M]- 1048.6061 315.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.