CID 146683846

[l-ser7]mc-ee(ome)

Structural Information

Molecular Formula
C47H67N7O17
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](NC(=O)CC[C@@H](NC1=O)C(=O)O)CO)C)CCC(=O)O)C(=O)O)C)CCC(=O)OC)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C47H67N7O17/c1-24(21-25(2)35(70-6)22-29-11-9-8-10-12-29)13-14-30-26(3)40(60)53-33(46(66)67)15-18-36(56)49-34(23-55)45(65)48-28(5)42(62)52-31(16-19-37(57)58)44(64)54-39(47(68)69)27(4)41(61)51-32(43(63)50-30)17-20-38(59)71-7/h8-14,21,25-28,30-35,39,55H,15-20,22-23H2,1-7H3,(H,48,65)(H,49,56)(H,50,63)(H,51,61)(H,52,62)(H,53,60)(H,54,64)(H,57,58)(H,66,67)(H,68,69)/b14-13+,24-21+/t25-,26-,27-,28+,30-,31-,32-,33+,34-,35-,39+/m0/s1
InChIKey
RCXSHZJBABBPCQ-XSTWSXKBSA-N
Compound name
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-8-(2-carboxyethyl)-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-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

1001.45935 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1002.4666 292.7
[M+Na]+ 1024.4486 290.8
[M-H]- 1000.4521 283.4
[M+NH4]+ 1019.4932 287.6
[M+K]+ 1040.4225 265.9
[M+H-H2O]+ 984.45661 259.7
[M+HCOO]- 1046.4576 288.1
[M+CH3COO]- 1060.4732 290.7
[M+Na-2H]- 1022.4340 297.1
[M]+ 1001.4588 294.4
[M]- 1001.4599 294.4
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.