CID 168010281

[d-leu1,d-glu(ome)6]mc-ly

Structural Information

Molecular Formula
C56H79N7O13
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)OC)C)CC(C)C)CC(C)C)C(=O)O)C)CC2=CC=C(C=C2)O)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C56H79N7O13/c1-31(2)26-43-52(69)61-44(27-32(3)4)54(71)62-48(55(72)73)36(8)50(67)59-45(29-39-19-21-40(64)22-20-39)53(70)57-41(23-18-33(5)28-34(6)46(75-11)30-38-16-14-13-15-17-38)35(7)49(66)58-42(56(74)76-12)24-25-47(65)63(10)37(9)51(68)60-43/h13-23,28,31-32,34-36,41-46,48,64H,9,24-27,29-30H2,1-8,10-12H3,(H,57,70)(H,58,66)(H,59,67)(H,60,68)(H,61,69)(H,62,71)(H,72,73)/b23-18+,33-28+/t34-,35-,36-,41-,42+,43+,44-,45-,46-,48+/m0/s1
InChIKey
GPAUDYCWNMJJNW-KXIWREOXSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[(4-hydroxyphenyl)methyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1057.5736 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1058.5809 312.3
[M+Na]+ 1080.5628 314.7
[M-H]- 1056.5663 305.1
[M+NH4]+ 1075.6074 309.3
[M+K]+ 1096.5368 285.2
[M+H-H2O]+ 1040.5709 278.4
[M+HCOO]- 1102.5718 309.4
[M+CH3COO]- 1116.5875 311.5
[M+Na-2H]- 1078.5483 319.0
[M]+ 1057.5731 325.2
[M]- 1057.5741 325.2
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.