CID 15160479

[d-asp3]mc-htyr

Structural Information

Molecular Formula
C52H72N10O13
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[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)CCC2=CC=C(C=C2)O)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C52H72N10O13/c1-29(26-30(2)42(75-7)27-35-12-9-8-10-13-35)15-21-37-31(3)45(66)60-40(50(71)72)23-24-44(65)62(6)33(5)47(68)56-32(4)46(67)59-39(22-18-34-16-19-36(63)20-17-34)49(70)61-41(51(73)74)28-43(64)57-38(48(69)58-37)14-11-25-55-52(53)54/h8-10,12-13,15-17,19-21,26,30-32,37-42,63H,5,11,14,18,22-25,27-28H2,1-4,6-7H3,(H,56,68)(H,57,64)(H,58,69)(H,59,67)(H,60,66)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-15+,29-26+/t30-,31-,32+,37-,38-,39-,40+,41+,42-/m0/s1
InChIKey
BTHUKOWVYGPUOP-QDFQMAEMSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-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

1044.5281 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1045.5354 309.8
[M+Na]+ 1067.5173 309.9
[M-H]- 1043.5208 300.7
[M+NH4]+ 1062.5619 305.9
[M+K]+ 1083.4913 286.7
[M+H-H2O]+ 1027.5254 274.9
[M+HCOO]- 1089.5263 305.8
[M+CH3COO]- 1103.5420 307.8
[M+Na-2H]- 1065.5028 320.1
[M]+ 1044.5276 320.8
[M]- 1044.5286 320.8
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.