CID 155802022

[d-asp(3),mser7]mc-ly

Structural Information

Molecular Formula
C51H71N7O14
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@@H](N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CO)C)CC(C)C)C(=O)O)CC2=CC=C(C=C2)O)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C51H71N7O14/c1-28(2)22-38-47(65)57-40(51(70)71)26-43(61)53-39(24-34-15-17-35(60)18-16-34)48(66)54-36(19-14-29(3)23-30(4)42(72-8)25-33-12-10-9-11-13-33)31(5)45(63)55-37(50(68)69)20-21-44(62)58(7)41(27-59)49(67)52-32(6)46(64)56-38/h9-19,23,28,30-32,36-42,59-60H,20-22,24-27H2,1-8H3,(H,52,67)(H,53,61)(H,54,66)(H,55,63)(H,56,64)(H,57,65)(H,68,69)(H,70,71)/b19-14+,29-23+/t30-,31-,32+,36-,37+,38-,39-,40+,41-,42-/m0/s1
InChIKey
CWFJBZPUEILZER-NYHXZKTISA-N
Compound name
(2S,5R,8S,11R,15S,18S,19S,22R)-2-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-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

1005.5059 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1006.5132 298.0
[M+Na]+ 1028.4951 299.6
[M-H]- 1004.4986 289.2
[M+NH4]+ 1023.5397 294.3
[M+K]+ 1044.4691 272.6
[M+H-H2O]+ 988.50316 264.2
[M+HCOO]- 1050.5041 294.7
[M+CH3COO]- 1064.5198 297.1
[M+Na-2H]- 1026.4806 303.1
[M]+ 1005.5054 307.0
[M]- 1005.5064 307.0
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.