CID 146684777

[d-asp3,(e)-dhb7]mc-lw

Structural Information

Molecular Formula
C53H70N8O12
SMILES
C/C=C/1\C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CC3=CNC4=CC=CC=C43)C(=O)O)CC(C)C)C
InChI
InChI=1S/C53H70N8O12/c1-9-37-49(66)55-33(7)48(65)60-41(23-29(2)3)50(67)61-43(53(71)72)27-46(63)57-42(26-35-28-54-39-18-14-13-17-36(35)39)51(68)58-38(32(6)47(64)59-40(52(69)70)21-22-45(62)56-37)20-19-30(4)24-31(5)44(73-8)25-34-15-11-10-12-16-34/h9-20,24,28-29,31-33,38,40-44,54H,21-23,25-27H2,1-8H3,(H,55,66)(H,56,62)(H,57,63)(H,58,68)(H,59,64)(H,60,65)(H,61,67)(H,69,70)(H,71,72)/b20-19+,30-24+,37-9+/t31-,32-,33+,38-,40+,41-,42-,43+,44-/m0/s1
InChIKey
MPMAWWUGDHJXMB-GJVNGLMXSA-N
Compound name
(2E,5R,8S,11R,15S,18S,19S,22R)-2-ethylidene-15-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-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

1010.5113 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1011.5186 292.0
[M+Na]+ 1033.5005 294.8
[M-H]- 1009.5040 282.8
[M+NH4]+ 1028.5451 288.8
[M+K]+ 1049.4745 271.0
[M+H-H2O]+ 993.50856 257.6
[M+HCOO]- 1055.5095 289.2
[M+CH3COO]- 1069.5252 291.7
[M+Na-2H]- 1031.4860 290.9
[M]+ 1010.5108 304.4
[M]- 1010.5118 304.4
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.