CID 155802397

(d-asp3)mc-hily

Structural Information

Molecular Formula
C52H71N7O13
SMILES
CC[C@H](C)C[C@H]1C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N(C(=C)C(=O)N[C@@H](C(=O)N1)C)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CC3=CC=C(C=C3)O)C(=O)O
InChI
InChI=1S/C52H71N7O13/c1-10-29(2)25-40-49(66)58-42(52(70)71)28-44(61)54-41(26-36-17-19-37(60)20-18-36)50(67)55-38(21-16-30(3)24-31(4)43(72-9)27-35-14-12-11-13-15-35)32(5)46(63)56-39(51(68)69)22-23-45(62)59(8)34(7)48(65)53-33(6)47(64)57-40/h11-21,24,29,31-33,38-43,60H,7,10,22-23,25-28H2,1-6,8-9H3,(H,53,65)(H,54,61)(H,55,67)(H,56,63)(H,57,64)(H,58,66)(H,68,69)(H,70,71)/b21-16+,30-24+/t29-,31-,32-,33+,38-,39+,40-,41-,42+,43-/m0/s1
InChIKey
WLBVWRVOGXOSNA-SLNOSVEWSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-8-[(2S)-2-methylbutyl]-2-methylidene-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

1001.511 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1002.5183 300.0
[M+Na]+ 1024.5002 302.0
[M-H]- 1000.5037 291.4
[M+NH4]+ 1019.5448 296.5
[M+K]+ 1040.4742 274.2
[M+H-H2O]+ 984.50826 266.0
[M+HCOO]- 1046.5092 296.9
[M+CH3COO]- 1060.5249 299.3
[M+Na-2H]- 1022.4857 305.1
[M]+ 1001.5105 310.4
[M]- 1001.5115 310.4
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.