CID 146683831

[d-meo-glu6]mc-yr

Structural Information

Molecular Formula
C53H74N10O13
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)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/C53H74N10O13/c1-29(26-30(2)42(75-8)28-35-14-11-10-12-15-35)17-22-38-31(3)45(66)60-40(52(74)76-9)23-24-43(65)63(7)34(6)48(69)57-33(5)47(68)61-41(27-36-18-20-37(64)21-19-36)50(71)62-44(51(72)73)32(4)46(67)59-39(49(70)58-38)16-13-25-56-53(54)55/h10-12,14-15,17-22,26,30-33,38-42,44,64H,6,13,16,23-25,27-28H2,1-5,7-9H3,(H,57,69)(H,58,70)(H,59,67)(H,60,66)(H,61,68)(H,62,71)(H,72,73)(H4,54,55,56)/b22-17+,29-26+/t30-,31-,32-,33+,38-,39-,40+,41-,42-,44+/m0/s1
InChIKey
SVUNNHQOHLLNGA-OCQZQFOGSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-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

1058.5437 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1059.5510 315.4
[M+Na]+ 1081.5329 315.9
[M-H]- 1057.5364 306.7
[M+NH4]+ 1076.5775 311.6
[M+K]+ 1097.5069 291.5
[M+H-H2O]+ 1041.5410 280.9
[M+HCOO]- 1103.5419 311.5
[M+CH3COO]- 1117.5576 313.4
[M+Na-2H]- 1079.5184 326.0
[M]+ 1058.5432 327.1
[M]- 1058.5442 327.1
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.