CID 146684742

[admadda5]mc-(h4)yr

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(=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@H](C)[C@H](CC3=CC=CC=C3)OC(=O)C)/C
InChI
InChI=1S/C53H76N10O14/c1-28(25-29(2)42(77-34(7)64)27-35-13-10-9-11-14-35)16-21-38-30(3)45(67)60-40(51(73)74)22-23-43(66)63(8)33(6)48(70)57-32(5)47(69)61-41(26-36-17-19-37(65)20-18-36)50(72)62-44(52(75)76)31(4)46(68)59-39(49(71)58-38)15-12-24-56-53(54)55/h9-11,13-14,16-17,19,21,25,29-32,36-42,44,65H,6,12,15,18,20,22-24,26-27H2,1-5,7-8H3,(H,57,70)(H,58,71)(H,59,68)(H,60,67)(H,61,69)(H,62,72)(H,73,74)(H,75,76)(H4,54,55,56)/b21-16+,28-25+/t29-,30-,31-,32+,36-,37-,38-,39-,40+,41-,42-,44+/m0/s1
InChIKey
QHOIFLBUBXSKFD-CVMCXGGVSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-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

1076.5542 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1077.5615 315.1
[M+Na]+ 1099.5434 313.7
[M-H]- 1075.5469 306.4
[M+NH4]+ 1094.5880 310.7
[M+K]+ 1115.5174 291.0
[M+H-H2O]+ 1059.5515 280.4
[M+HCOO]- 1121.5524 310.5
[M+CH3COO]- 1135.5681 312.4
[M+Na-2H]- 1097.5289 326.6
[M]+ 1076.5537 323.7
[M]- 1076.5547 323.7
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.