CID 146683845

[dha7]mc-e(ome)e(ome)

Structural Information

Molecular Formula
C48H67N7O16
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)NC(=O)CC[C@@H](NC1=O)C(=O)O)C)CCC(=O)OC)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/C48H67N7O16/c1-25(23-26(2)36(69-7)24-31-13-11-10-12-14-31)15-16-32-27(3)41(59)54-35(47(65)66)17-20-37(56)49-29(5)43(61)50-30(6)44(62)53-34(19-22-39(58)71-9)46(64)55-40(48(67)68)28(4)42(60)52-33(45(63)51-32)18-21-38(57)70-8/h10-16,23,26-28,30,32-36,40H,5,17-22,24H2,1-4,6-9H3,(H,49,56)(H,50,61)(H,51,63)(H,52,60)(H,53,62)(H,54,59)(H,55,64)(H,65,66)(H,67,68)/b16-15+,25-23+/t26-,27-,28-,30+,32-,33-,34-,35+,36-,40+/m0/s1
InChIKey
RODJROXYYNRFDY-GHJXESGZSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-2-methylidene-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

997.4644 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 998.47168 296.1
[M+Na]+ 1020.4536 294.7
[M-H]- 996.45712 287.0
[M+NH4]+ 1015.4982 291.2
[M+K]+ 1036.4276 268.2
[M+H-H2O]+ 980.46166 262.9
[M+HCOO]- 1042.4626 291.7
[M+CH3COO]- 1056.4783 294.2
[M+Na-2H]- 1018.4391 300.1
[M]+ 997.46385 299.6
[M]- 997.46495 299.6
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.