CID 155802417

[nme-ser7]mc-la

Structural Information

Molecular Formula
C46H69N7O13
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@@H](N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CO)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/C46H69N7O13/c1-24(2)20-34-43(60)52-38(46(64)65)28(6)40(57)47-29(7)41(58)49-32(17-16-25(3)21-26(4)36(66-10)22-31-14-12-11-13-15-31)27(5)39(56)50-33(45(62)63)18-19-37(55)53(9)35(23-54)44(61)48-30(8)42(59)51-34/h11-17,21,24,26-30,32-36,38,54H,18-20,22-23H2,1-10H3,(H,47,57)(H,48,61)(H,49,58)(H,50,56)(H,51,59)(H,52,60)(H,62,63)(H,64,65)/b17-16+,25-21+/t26-,27-,28-,29-,30+,32-,33+,34-,35-,36-,38+/m0/s1
InChIKey
XJANOPPLSDSWNH-XEBJKPBESA-N
Compound name
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

927.49536 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 928.50264 292.9
[M+Na]+ 950.48458 293.5
[M-H]- 926.48808 282.9
[M+NH4]+ 945.52918 288.6
[M+K]+ 966.45852 266.5
[M+H-H2O]+ 910.49262 260.3
[M+HCOO]- 972.49356 289.1
[M+CH3COO]- 986.50921 291.7
[M+Na-2H]- 948.47003 297.1
[M]+ 927.49481 298.5
[M]- 927.49591 298.5
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.