CID 146683822

Mc-oiaa

Structural Information

Molecular Formula
C51H66N8O13
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)CC2C3=CC=CC=C3NC2=O)C(=O)O)C)C)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C
InChI
InChI=1S/C51H66N8O13/c1-26(23-27(2)40(72-9)24-33-15-11-10-12-16-33)19-20-36-28(3)43(61)56-38(50(68)69)21-22-41(60)59(8)32(7)47(65)53-31(6)46(64)57-39(25-35-34-17-13-14-18-37(34)55-48(35)66)49(67)58-42(51(70)71)29(4)44(62)52-30(5)45(63)54-36/h10-20,23,27-31,35-36,38-40,42H,7,21-22,24-25H2,1-6,8-9H3,(H,52,62)(H,53,65)(H,54,63)(H,55,66)(H,56,61)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b20-19+,26-23+/t27-,28-,29-,30-,31+,35?,36-,38+,39-,40-,42+/m0/s1
InChIKey
HNAQQSWIMKHJPV-USSSJJRQSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8-[(2-oxo-1,3-dihydroindol-3-yl)methyl]-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

998.4749 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.48218 293.9
[M+Na]+ 1021.4641 296.3
[M-H]- 997.46762 284.1
[M+NH4]+ 1016.5087 290.2
[M+K]+ 1037.4381 272.0
[M+H-H2O]+ 981.47216 261.2
[M+HCOO]- 1043.4731 290.7
[M+CH3COO]- 1057.4888 293.1
[M+Na-2H]- 1019.4496 292.6
[M]+ 998.47435 302.0
[M]- 998.47545 302.0
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.