CID 146684958

Mc-re

Structural Information

Molecular Formula
C48H70N10O14
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)CCCN=C(N)N)C(=O)O)C)CCC(=O)O)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C48H70N10O14/c1-25(23-26(2)36(72-8)24-31-13-10-9-11-14-31)16-17-32-27(3)40(62)56-35(46(68)69)18-20-37(59)58(7)30(6)43(65)52-29(5)42(64)55-33(15-12-22-51-48(49)50)45(67)57-39(47(70)71)28(4)41(63)54-34(44(66)53-32)19-21-38(60)61/h9-11,13-14,16-17,23,26-29,32-36,39H,6,12,15,18-22,24H2,1-5,7-8H3,(H,52,65)(H,53,66)(H,54,63)(H,55,64)(H,56,62)(H,57,67)(H,60,61)(H,68,69)(H,70,71)(H4,49,50,51)/b17-16+,25-23+/t26-,27-,28-,29+,32-,33-,34-,35+,36-,39+/m0/s1
InChIKey
KGCDSBLLONXKBZ-CGABAVKJSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-(2-carboxyethyl)-8-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-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

1010.5073 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1011.5146 307.3
[M+Na]+ 1033.4965 305.1
[M-H]- 1009.5000 297.9
[M+NH4]+ 1028.5411 302.4
[M+K]+ 1049.4705 282.6
[M+H-H2O]+ 993.50456 273.4
[M+HCOO]- 1055.5055 302.5
[M+CH3COO]- 1069.5212 304.6
[M+Na-2H]- 1031.4820 317.3
[M]+ 1010.5068 314.0
[M]- 1010.5078 314.0
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.