CID 146684722

[d-asp3,admadda5,dha7]mc-lr

Structural Information

Molecular Formula
C48H70N10O13
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)C)CC(C)C)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C
InChI
InChI=1S/C48H70N10O13/c1-25(2)21-36-45(66)58-37(47(69)70)24-40(61)54-34(15-12-20-51-48(49)50)44(65)55-33(17-16-26(3)22-27(4)38(71-31(8)59)23-32-13-10-9-11-14-32)28(5)41(62)56-35(46(67)68)18-19-39(60)52-29(6)42(63)53-30(7)43(64)57-36/h9-11,13-14,16-17,22,25,27-28,30,33-38H,6,12,15,18-21,23-24H2,1-5,7-8H3,(H,52,60)(H,53,63)(H,54,61)(H,55,65)(H,56,62)(H,57,64)(H,58,66)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,26-22+/t27-,28-,30+,33-,34-,35+,36-,37+,38-/m0/s1
InChIKey
PEAMJSDEWPXKFC-ZXQKFZIYSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-5,19-dimethyl-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

994.5124 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.51968 304.4
[M+Na]+ 1017.5016 301.9
[M-H]- 993.50512 295.2
[M+NH4]+ 1012.5462 299.6
[M+K]+ 1033.4756 279.9
[M+H-H2O]+ 977.50966 269.4
[M+HCOO]- 1039.5106 299.7
[M+CH3COO]- 1053.5263 301.8
[M+Na-2H]- 1015.4871 314.5
[M]+ 994.51185 313.3
[M]- 994.51295 313.3
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.