CID 146684713

[d-asp3,dmadda5]mc-la

Structural Information

Molecular Formula
C44H63N7O12
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[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)C)CC(C)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)O)/C
InChI
InChI=1S/C44H63N7O12/c1-23(2)19-33-42(59)50-34(44(62)63)22-36(53)45-27(6)39(56)47-31(16-15-24(3)20-25(4)35(52)21-30-13-11-10-12-14-30)26(5)38(55)48-32(43(60)61)17-18-37(54)51(9)29(8)41(58)46-28(7)40(57)49-33/h10-16,20,23,25-28,31-35,52H,8,17-19,21-22H2,1-7,9H3,(H,45,53)(H,46,58)(H,47,56)(H,48,55)(H,49,57)(H,50,59)(H,60,61)(H,62,63)/b16-15+,24-20+/t25-,26-,27-,28+,31-,32+,33-,34+,35-/m0/s1
InChIKey
YEECPBMSOJOCFK-BSBXEUFZSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,15,19-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

881.4535 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.46078 285.0
[M+Na]+ 904.44272 285.4
[M-H]- 880.44622 274.7
[M+NH4]+ 899.48732 280.6
[M+K]+ 920.41666 259.0
[M+H-H2O]+ 864.45076 251.9
[M+HCOO]- 926.45170 281.3
[M+CH3COO]- 940.46735 284.1
[M+Na-2H]- 902.42817 288.4
[M]+ 881.45295 291.1
[M]- 881.45405 291.1
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.