CID 155802058

[mdha-cys7]mc-yr

Structural Information

Molecular Formula
C55H79N11O15S
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(N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CSC[C@@H](C(=O)O)N)C)CC2=CC=C(C=C2)O)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C55H79N11O15S/c1-29(24-30(2)43(81-7)26-34-12-9-8-10-13-34)15-20-38-31(3)46(69)63-40(53(77)78)21-22-44(68)66(6)42(28-82-27-37(56)52(75)76)51(74)60-33(5)48(71)64-41(25-35-16-18-36(67)19-17-35)50(73)65-45(54(79)80)32(4)47(70)62-39(49(72)61-38)14-11-23-59-55(57)58/h8-10,12-13,15-20,24,30-33,37-43,45,67H,11,14,21-23,25-28,56H2,1-7H3,(H,60,74)(H,61,72)(H,62,70)(H,63,69)(H,64,71)(H,65,73)(H,75,76)(H,77,78)(H,79,80)(H4,57,58,59)/b20-15+,29-24+/t30-,31-,32-,33+,37-,38-,39-,40+,41-,42?,43-,45+/m0/s1
InChIKey
GCAHWPNUAYNFOD-PJRXKZDCSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-15-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-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

1165.5477 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1166.5550 323.6
[M+Na]+ 1188.5369 324.1
[M-H]- 1164.5404 317.4
[M+NH4]+ 1183.5815 320.7
[M+K]+ 1204.5109 301.9
[M+H-H2O]+ 1148.5450 289.8
[M+HCOO]- 1210.5459 320.2
[M+CH3COO]- 1224.5616 321.7
[M+Na-2H]- 1186.5224 339.0
[M]+ 1165.5472 339.3
[M]- 1165.5482 339.3
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.