CID 155802106

Mc-(h4)y(h4)y

Structural Information

Molecular Formula
C55H77N7O14
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)C[C@@H]3CC[C@H](C=C3)O)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C
InChI
InChI=1S/C55H77N7O14/c1-30(26-31(2)45(76-8)29-36-12-10-9-11-13-36)14-23-41-32(3)48(66)58-42(54(72)73)24-25-46(65)62(7)35(6)51(69)56-34(5)50(68)60-44(28-38-17-21-40(64)22-18-38)53(71)61-47(55(74)75)33(4)49(67)59-43(52(70)57-41)27-37-15-19-39(63)20-16-37/h9-15,17,19,21,23,26,31-34,37-45,47,63-64H,6,16,18,20,22,24-25,27-29H2,1-5,7-8H3,(H,56,69)(H,57,70)(H,58,66)(H,59,67)(H,60,68)(H,61,71)(H,72,73)(H,74,75)/b23-14+,30-26+/t31-,32-,33-,34+,37-,38-,39-,40-,41-,42+,43-,44-,45-,47+/m0/s1
InChIKey
IGYARPDFSSTKEZ-BQADBAKWSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-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

1059.5529 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1060.5602 304.9
[M+Na]+ 1082.5421 306.4
[M-H]- 1058.5456 295.4
[M+NH4]+ 1077.5867 300.9
[M+K]+ 1098.5161 280.1
[M+H-H2O]+ 1042.5502 271.1
[M+HCOO]- 1104.5511 301.2
[M+CH3COO]- 1118.5668 303.5
[M+Na-2H]- 1080.5276 311.0
[M]+ 1059.5524 311.7
[M]- 1059.5534 311.7
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.