CID 154699687

Ipscpjkwffxcss-grgqxyncsa-n

Structural Information

Molecular Formula
C51H79NO14
SMILES
C[C@@H]/1C[C@H](C(=O)[C@@H]([C@@H](/C(=C\[C@H](C(=O)C[C@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]3([C@@H](C(C[C@H](O3)C[C@H](C(=CC=C/C=C1)C)OC)O)C)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C
InChI
InChI=1S/C51H79NO14/c1-29-16-12-11-13-17-30(2)42(62-8)27-37-26-41(55)35(7)51(61,66-37)48(58)49(59)52-21-15-14-18-38(52)50(60)65-43(32(4)24-36-19-20-39(53)44(25-36)63-9)28-40(54)31(3)23-34(6)46(57)47(64-10)45(56)33(5)22-29/h11-13,16-17,23,29,31-33,35-39,41-44,46-47,53,55,57,61H,14-15,18-22,24-28H2,1-10H3/b13-11?,16-12-,30-17?,34-23-/t29-,31+,32+,33+,35+,36-,37-,38-,39+,41?,42+,43-,44+,46+,47-,51+/m0/s1
InChIKey
IPSCPJKWFFXCSS-GRGQXYNCSA-N
Compound name
(1R,9S,12S,15R,16Z,18R,19R,21R,23R,24Z,30R,32S,35R)-1,18,34-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

929.55005 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.55733 308.8
[M+Na]+ 952.53927 308.4
[M+NH4]+ 947.58387 308.4
[M+K]+ 968.51321 312.5
[M-H]- 928.54277 302.8
[M+Na-2H]- 950.52472 325.4
[M]+ 929.54950 307.4
[M]- 929.55060 307.4
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.