CID 146684716

[dha7]mc-la

Structural Information

Molecular Formula
C45H65N7O12
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)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/C45H65N7O12/c1-23(2)20-34-43(59)52-37(45(62)63)27(6)39(55)47-29(8)41(57)49-32(17-16-24(3)21-25(4)35(64-10)22-31-14-12-11-13-15-31)26(5)38(54)50-33(44(60)61)18-19-36(53)46-28(7)40(56)48-30(9)42(58)51-34/h11-17,21,23,25-27,29-30,32-35,37H,7,18-20,22H2,1-6,8-10H3,(H,46,53)(H,47,55)(H,48,56)(H,49,57)(H,50,54)(H,51,58)(H,52,59)(H,60,61)(H,62,63)/b17-16+,24-21+/t25-,26-,27-,29-,30+,32-,33+,34-,35-,37+/m0/s1
InChIKey
RMWLEIURXQBESL-OOMCYYCHSA-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]-5,12,15,19-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

895.4691 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.47638 287.6
[M+Na]+ 918.45832 288.1
[M-H]- 894.46182 277.4
[M+NH4]+ 913.50292 283.2
[M+K]+ 934.43226 261.6
[M+H-H2O]+ 878.46636 254.4
[M+HCOO]- 940.46730 283.9
[M+CH3COO]- 954.48295 286.6
[M+Na-2H]- 916.44377 291.2
[M]+ 895.46855 293.7
[M]- 895.46965 293.7
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.