CID 168010354

[d-glu(ome)6]mc-rr

Structural Information

Molecular Formula
C50H77N13O12
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)OC)C)C)CCCN=C(N)N)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C50H77N13O12/c1-27(25-28(2)38(74-8)26-33-15-11-10-12-16-33)19-20-34-29(3)41(65)61-37(48(73)75-9)21-22-39(64)63(7)32(6)44(68)57-31(5)43(67)60-36(18-14-24-56-50(53)54)46(70)62-40(47(71)72)30(4)42(66)59-35(45(69)58-34)17-13-23-55-49(51)52/h10-12,15-16,19-20,25,28-31,34-38,40H,6,13-14,17-18,21-24,26H2,1-5,7-9H3,(H,57,68)(H,58,69)(H,59,66)(H,60,67)(H,61,65)(H,62,70)(H,71,72)(H4,51,52,55)(H4,53,54,56)/b20-19+,27-25+/t28-,29-,30-,31+,34-,35-,36-,37+,38-,40+/m0/s1
InChIKey
RUUBSBXAOSSLLB-TTXFPCFKSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-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-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1051.5814 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1052.5887 320.6
[M+Na]+ 1074.5706 317.7
[M-H]- 1050.5741 311.0
[M+NH4]+ 1069.6152 315.7
[M+K]+ 1090.5446 298.2
[M+H-H2O]+ 1034.5787 286.0
[M+HCOO]- 1096.5796 315.3
[M+CH3COO]- 1110.5953 316.9
[M+Na-2H]- 1072.5561 336.1
[M]+ 1051.5809 330.2
[M]- 1051.5819 330.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.