CID 155802089

[d-asp3]mc-ly

Structural Information

Molecular Formula
C51H69N7O13
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)CC2=CC=C(C=C2)O)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C51H69N7O13/c1-28(2)23-39-48(65)57-41(51(69)70)27-43(60)53-40(25-35-16-18-36(59)19-17-35)49(66)54-37(20-15-29(3)24-30(4)42(71-9)26-34-13-11-10-12-14-34)31(5)45(62)55-38(50(67)68)21-22-44(61)58(8)33(7)47(64)52-32(6)46(63)56-39/h10-20,24,28,30-32,37-42,59H,7,21-23,25-27H2,1-6,8-9H3,(H,52,64)(H,53,60)(H,54,66)(H,55,62)(H,56,63)(H,57,65)(H,67,68)(H,69,70)/b20-15+,29-24+/t30-,31-,32+,37-,38+,39-,40-,41+,42-/m0/s1
InChIKey
HKCABZRGOQVKMF-XMKUQBJCSA-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-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

987.49536 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.50264 297.5
[M+Na]+ 1010.4846 299.5
[M-H]- 986.48808 288.9
[M+NH4]+ 1005.5292 294.0
[M+K]+ 1026.4585 271.7
[M+H-H2O]+ 970.49262 263.6
[M+HCOO]- 1032.4936 294.4
[M+CH3COO]- 1046.5092 296.9
[M+Na-2H]- 1008.4700 302.4
[M]+ 987.49481 307.8
[M]- 987.49591 307.8
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.