CID 146684723

[dmadda5]mc-hilr

Structural Information

Molecular Formula
C49H74N10O12
SMILES
CC[C@H](C)C[C@H]1C(=O)N[C@H]([C@@H](C(=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)O)/C)CCCN=C(N)N)C)C(=O)O
InChI
InChI=1S/C49H74N10O12/c1-10-26(2)24-37-46(67)58-40(48(70)71)30(6)42(63)55-35(17-14-22-52-49(50)51)45(66)54-34(19-18-27(3)23-28(4)38(60)25-33-15-12-11-13-16-33)29(5)41(62)56-36(47(68)69)20-21-39(61)59(9)32(8)44(65)53-31(7)43(64)57-37/h11-13,15-16,18-19,23,26,28-31,34-38,40,60H,8,10,14,17,20-22,24-25H2,1-7,9H3,(H,53,65)(H,54,66)(H,55,63)(H,56,62)(H,57,64)(H,58,67)(H,68,69)(H,70,71)(H4,50,51,52)/b19-18+,27-23+/t26-,28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
InChIKey
HWPKSGNNNYHECD-LNFSOKIGSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-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

994.54877 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.556046 309.7
[M+Na]+ 1017.537988 308.5
[M-H]- 993.541494 300.2
[M+NH4]+ 1012.582593 305.2
[M+K]+ 1033.511928 285.6
[M+H-H2O]+ 977.546030 275.6
[M+HCOO]- 1039.546971 305.2
[M+CH3COO]- 1053.562621 307.3
[M+Na-2H]- 1015.523436 320.2
[M]+ 994.54822142 319.0
[M]- 994.54931858 319.0
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.