CID 146684734

[dha7]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)NC(=C)C(=O)N[C@@H](C(=O)N1)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C)C(=O)O
InChI
InChI=1S/C49H74N10O12/c1-10-26(2)24-37-46(66)59-40(48(69)70)30(6)42(62)56-35(17-14-22-52-49(50)51)45(65)55-34(19-18-27(3)23-28(4)38(71-9)25-33-15-12-11-13-16-33)29(5)41(61)57-36(47(67)68)20-21-39(60)53-31(7)43(63)54-32(8)44(64)58-37/h11-13,15-16,18-19,23,26,28-30,32,34-38,40H,7,10,14,17,20-22,24-25H2,1-6,8-9H3,(H,53,60)(H,54,63)(H,55,65)(H,56,62)(H,57,61)(H,58,64)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-23+/t26-,28-,29-,30-,32+,34-,35-,36+,37-,38-,40+/m0/s1
InChIKey
SHJJNWJJWOOLFA-WKOHKIDGSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,19-trimethyl-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

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.55605 308.4
[M+Na]+ 1017.5380 306.8
[M-H]- 993.54149 298.6
[M+NH4]+ 1012.5826 303.7
[M+K]+ 1033.5119 284.3
[M+H-H2O]+ 977.54603 273.8
[M+HCOO]- 1039.5470 303.7
[M+CH3COO]- 1053.5626 305.8
[M+Na-2H]- 1015.5234 318.4
[M]+ 994.54822 317.3
[M]- 994.54932 317.3
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.