CID 146684719

[d-ser1,d-asp3,dha7]mc-lr

Structural Information

Molecular Formula
C47H70N10O13
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)NC(=O)CC[C@@H](NC1=O)C(=O)O)CO)CC(C)C)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C47H70N10O13/c1-25(2)20-34-43(64)56-35(46(68)69)23-39(60)52-32(14-11-19-50-47(48)49)42(63)53-31(16-15-26(3)21-27(4)37(70-7)22-30-12-9-8-10-13-30)28(5)40(61)54-33(45(66)67)17-18-38(59)51-29(6)41(62)57-36(24-58)44(65)55-34/h8-10,12-13,15-16,21,25,27-28,31-37,58H,6,11,14,17-20,22-24H2,1-5,7H3,(H,51,59)(H,52,60)(H,53,63)(H,54,61)(H,55,65)(H,56,64)(H,57,62)(H,66,67)(H,68,69)(H4,48,49,50)/b16-15+,26-21+/t27-,28-,31-,32-,33+,34-,35+,36+,37-/m0/s1
InChIKey
PFBNCGWLTHYUQJ-VPQOBCRSSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-5-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-19-methyl-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

982.5124 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.51968 300.6
[M+Na]+ 1005.5016 298.2
[M-H]- 981.50512 290.4
[M+NH4]+ 1000.5462 295.6
[M+K]+ 1021.4756 277.1
[M+H-H2O]+ 965.50966 265.9
[M+HCOO]- 1027.5106 295.7
[M+CH3COO]- 1041.5263 298.0
[M+Na-2H]- 1003.4871 310.1
[M]+ 982.51185 307.4
[M]- 982.51295 307.4
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.