CID 155802261

[d-ser1]mc-la

Structural Information

Molecular Formula
C46H67N7O13
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)O)C)CO)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/C46H67N7O13/c1-24(2)20-34-43(60)52-38(46(64)65)28(6)40(57)47-29(7)41(58)48-32(17-16-25(3)21-26(4)36(66-10)22-31-14-12-11-13-15-31)27(5)39(56)49-33(45(62)63)18-19-37(55)53(9)30(8)42(59)51-35(23-54)44(61)50-34/h11-17,21,24,26-29,32-36,38,54H,8,18-20,22-23H2,1-7,9-10H3,(H,47,57)(H,48,58)(H,49,56)(H,50,61)(H,51,59)(H,52,60)(H,62,63)(H,64,65)/b17-16+,25-21+/t26-,27-,28-,29-,32-,33+,34-,35+,36-,38+/m0/s1
InChIKey
PDWZTSUQEQIELX-VSFOPFNBSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-5-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,15,19-tetramethyl-2-methylidene-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

925.4797 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.48698 291.8
[M+Na]+ 948.46892 292.3
[M-H]- 924.47242 281.9
[M+NH4]+ 943.51352 287.4
[M+K]+ 964.44286 265.3
[M+H-H2O]+ 908.47696 259.2
[M+HCOO]- 970.47790 288.1
[M+CH3COO]- 984.49355 290.7
[M+Na-2H]- 946.45437 295.9
[M]+ 925.47915 297.4
[M]- 925.48025 297.4
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.