CID 155802426

Dtxsid701334724

Structural Information

Molecular Formula
C51H74N10O13
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)C[C@@H]2CC[C@H](C=C2)O)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/C[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C51H74N10O13/c1-28(15-21-36(74-7)26-33-12-9-8-10-13-33)16-22-37-29(2)43(64)58-39(49(70)71)23-24-41(63)61(6)32(5)46(67)55-31(4)45(66)59-40(27-34-17-19-35(62)20-18-34)48(69)60-42(50(72)73)30(3)44(65)57-38(47(68)56-37)14-11-25-54-51(52)53/h8-10,12-13,15-17,19,22,29-31,34-40,42,62H,5,11,14,18,20-21,23-27H2,1-4,6-7H3,(H,55,67)(H,56,68)(H,57,65)(H,58,64)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b22-16+,28-15+/t29-,30-,31+,34-,35-,36+,37-,38-,39+,40-,42+/m0/s1
InChIKey
XTXGUDSXHCIBAB-ZAKJOZQWSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-18-[(1E,3E,6R)-6-methoxy-3-methyl-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

1034.5437 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1035.5510 308.8
[M+Na]+ 1057.5329 308.3
[M-H]- 1033.5364 298.3
[M+NH4]+ 1052.5775 304.2
[M+K]+ 1073.5069 285.9
[M+H-H2O]+ 1017.5410 274.7
[M+HCOO]- 1079.5419 304.2
[M+CH3COO]- 1093.5576 306.3
[M+Na-2H]- 1055.5184 318.8
[M]+ 1034.5432 315.6
[M]- 1034.5442 315.6
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.