CID 168010371

[d-glu(ome)6]mc-la

Structural Information

Molecular Formula
C47H69N7O12
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)OC)C)C)CC(C)C)C(=O)O)C)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C47H69N7O12/c1-25(2)22-36-45(61)53-39(46(62)63)29(6)41(57)48-30(7)42(58)50-34(19-18-26(3)23-27(4)37(65-11)24-33-16-14-13-15-17-33)28(5)40(56)51-35(47(64)66-12)20-21-38(55)54(10)32(9)44(60)49-31(8)43(59)52-36/h13-19,23,25,27-31,34-37,39H,9,20-22,24H2,1-8,10-12H3,(H,48,57)(H,49,60)(H,50,58)(H,51,56)(H,52,59)(H,53,61)(H,62,63)/b19-18+,26-23+/t27-,28-,29-,30-,31+,34-,35+,36-,37-,39+/m0/s1
InChIKey
UJASYPDPIBUXRX-PUKRXDPESA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

923.5004 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.50768 295.9
[M+Na]+ 946.48962 297.1
[M-H]- 922.49312 286.3
[M+NH4]+ 941.53422 291.8
[M+K]+ 962.46356 268.6
[M+H-H2O]+ 906.49766 263.3
[M+HCOO]- 968.49860 292.4
[M+CH3COO]- 982.51425 294.9
[M+Na-2H]- 944.47507 299.9
[M]+ 923.49985 303.1
[M]- 923.50095 303.1
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.