CID 146684724

[dmadda5]mc-lhar

Structural Information

Molecular Formula
C49H74N10O12
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)CC(C)C)C(=O)O)C)CCCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)O)/C
InChI
InChI=1S/C49H74N10O12/c1-26(2)23-37-46(67)58-40(48(70)71)30(6)42(63)55-35(17-13-14-22-52-49(50)51)45(66)54-34(19-18-27(3)24-28(4)38(60)25-33-15-11-10-12-16-33)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/h10-12,15-16,18-19,24,26,28-31,34-38,40,60H,8,13-14,17,20-23,25H2,1-7,9H3,(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+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
InChIKey
RZJXAEDFXOQJKZ-GWRQVWKTSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[4-(diaminomethylideneamino)butyl]-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-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

994.54877 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.55605 309.7
[M+Na]+ 1017.5380 308.5
[M-H]- 993.54149 300.2
[M+NH4]+ 1012.5826 305.2
[M+K]+ 1033.5119 285.6
[M+H-H2O]+ 977.54603 275.6
[M+HCOO]- 1039.5470 305.2
[M+CH3COO]- 1053.5626 307.3
[M+Na-2H]- 1015.5234 320.2
[M]+ 994.54822 319.0
[M]- 994.54932 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.