CID 101052584

Ns00114437

Structural Information

Molecular Formula
C51H66N8O12
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)O)C)C)C)C(=O)O)C)CC2=CNC3=CC=CC=C32)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C
InChI
InChI=1S/C51H66N8O12/c1-27(23-28(2)41(71-9)24-34-15-11-10-12-16-34)19-20-37-29(3)44(61)56-39(50(67)68)21-22-42(60)59(8)33(7)48(65)54-31(5)46(63)53-32(6)47(64)58-43(51(69)70)30(4)45(62)57-40(49(66)55-37)25-35-26-52-38-18-14-13-17-36(35)38/h10-20,23,26,28-32,37,39-41,43,52H,7,21-22,24-25H2,1-6,8-9H3,(H,53,63)(H,54,65)(H,55,66)(H,56,61)(H,57,62)(H,58,64)(H,67,68)(H,69,70)/b20-19+,27-23+/t28-,29-,30-,31+,32-,37-,39+,40-,41-,43+/m0/s1
InChIKey
ZNVPSQNWXWZTCK-XFZLWYIWSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,8,12,19-pentamethyl-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

982.48004 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.48732 290.4
[M+Na]+ 1005.4693 294.1
[M-H]- 981.47276 281.1
[M+NH4]+ 1000.5139 287.4
[M+K]+ 1021.4432 269.2
[M+H-H2O]+ 965.47730 257.2
[M+HCOO]- 1027.4782 287.9
[M+CH3COO]- 1041.4939 290.4
[M+Na-2H]- 1003.4547 288.9
[M]+ 982.47949 302.1
[M]- 982.48059 302.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.