CID 22610441

Chebi:215137

Structural Information

Molecular Formula
C56H94N6O13
SMILES
CC[C@@H]1CCC[C@H]([C@H](C(=O)O[C@@H]([C@H](CC=C(C(=CC(=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)N3CCC[C@H]3C(=O)O1)C(C)C)C)COC)C)C(C)C)C)[C@@H](C)CC)C)OC)C)C)C)C)O
InChI
InChI=1S/C56H94N6O13/c1-18-35(7)49-53(68)60(15)47(33(3)4)52(67)57(12)43(32-72-16)51(66)61-29-21-24-41(61)50(65)59(14)48(34(5)6)54(69)62-30-22-25-42(62)56(71)75-40(19-2)23-20-26-44(63)38(10)55(70)74-39(11)36(8)27-28-37(9)45(73-17)31-46(64)58(49)13/h28,31,33-36,38-44,47-49,63H,18-27,29-30,32H2,1-17H3/t35-,36-,38+,39+,40+,41-,42-,43-,44+,47-,48-,49-/m0/s1
InChIKey
VXNKUFHPWIHJDR-CFYHMXAFSA-N
Compound name
(3S,6S,12S,15S,18S,26S,27R,30R,31R,35R,38S)-18-[(2S)-butan-2-yl]-35-ethyl-31-hydroxy-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-di(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexazatricyclo[36.3.0.06,10]hentetraconta-21,23-diene-2,5,11,14,17,20,29,37-octone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1058.6879 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1059.6952 306.9
[M+Na]+ 1081.6771 311.0
[M-H]- 1057.6806 300.7
[M+NH4]+ 1076.7217 304.9
[M+K]+ 1097.6511 287.9
[M+H-H2O]+ 1041.6852 280.3
[M+HCOO]- 1103.6861 305.2
[M+CH3COO]- 1117.7018 307.4
[M+Na-2H]- 1079.6626 311.3
[M]+ 1058.6874 313.0
[M]- 1058.6884 313.0
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.