CID 146683850

[d-asp3,dha7]mc-htyr

Structural Information

Molecular Formula
C51H70N10O13
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)NC(=O)CC[C@@H](NC1=O)C(=O)O)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/C51H70N10O13/c1-28(25-29(2)41(74-6)26-34-11-8-7-9-12-34)14-20-36-30(3)44(65)60-39(49(70)71)22-23-42(63)55-31(4)45(66)56-32(5)46(67)59-38(21-17-33-15-18-35(62)19-16-33)48(69)61-40(50(72)73)27-43(64)57-37(47(68)58-36)13-10-24-54-51(52)53/h7-9,11-12,14-16,18-20,25,29-30,32,36-41,62H,4,10,13,17,21-24,26-27H2,1-3,5-6H3,(H,55,63)(H,56,66)(H,57,64)(H,58,68)(H,59,67)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-14+,28-25+/t29-,30-,32+,36-,37-,38-,39+,40+,41-/m0/s1
InChIKey
HNBGKQBQBJXYNW-MRZPJGPASA-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]-5,19-dimethyl-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

1030.5123 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.5196 303.9
[M+Na]+ 1053.5015 303.5
[M-H]- 1029.5050 294.4
[M+NH4]+ 1048.5461 299.7
[M+K]+ 1069.4755 281.5
[M+H-H2O]+ 1013.5096 268.6
[M+HCOO]- 1075.5105 299.8
[M+CH3COO]- 1089.5262 301.9
[M+Na-2H]- 1051.4870 313.8
[M]+ 1030.5118 314.0
[M]- 1030.5128 314.0
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.