CID 146684790

[mser7]mc-htyr

Structural Information

Molecular Formula
C53H76N10O14
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@@H](N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CO)C)CCC2=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/C53H76N10O14/c1-29(26-30(2)42(77-7)27-35-12-9-8-10-13-35)15-21-37-31(3)45(67)61-40(51(73)74)23-24-43(66)63(6)41(28-64)50(72)57-33(5)47(69)60-39(22-18-34-16-19-36(65)20-17-34)49(71)62-44(52(75)76)32(4)46(68)59-38(48(70)58-37)14-11-25-56-53(54)55/h8-10,12-13,15-17,19-21,26,30-33,37-42,44,64-65H,11,14,18,22-25,27-28H2,1-7H3,(H,57,72)(H,58,70)(H,59,68)(H,60,69)(H,61,67)(H,62,71)(H,73,74)(H,75,76)(H4,54,55,56)/b21-15+,29-26+/t30-,31-,32-,33+,37-,38-,39-,40+,41-,42-,44+/m0/s1
InChIKey
NIQDHGDEFXYGRF-AHSSRTABSA-N
Compound name
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-[2-(4-hydroxyphenyl)ethyl]-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

1076.5542 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1077.5615 313.9
[M+Na]+ 1099.5434 313.9
[M-H]- 1075.5469 305.0
[M+NH4]+ 1094.5880 309.9
[M+K]+ 1115.5174 290.9
[M+H-H2O]+ 1059.5515 279.5
[M+HCOO]- 1121.5524 309.7
[M+CH3COO]- 1135.5681 311.6
[M+Na-2H]- 1097.5289 324.9
[M]+ 1076.5537 323.5
[M]- 1076.5547 323.5
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.