CID 155802328

Ns00114396

Structural Information

Molecular Formula
C45H65N7O12
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)CC(C)C)C(=O)O)C)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)O)/C
InChI
InChI=1S/C45H65N7O12/c1-23(2)20-34-43(60)51-37(45(63)64)27(6)39(56)46-28(7)40(57)48-32(17-16-24(3)21-25(4)35(53)22-31-14-12-11-13-15-31)26(5)38(55)49-33(44(61)62)18-19-36(54)52(10)30(9)42(59)47-29(8)41(58)50-34/h11-17,21,23,25-29,32-35,37,53H,9,18-20,22H2,1-8,10H3,(H,46,56)(H,47,59)(H,48,57)(H,49,55)(H,50,58)(H,51,60)(H,61,62)(H,63,64)/b17-16+,24-21+/t25-,26-,27-,28-,29+,32-,33+,34-,35-,37+/m0/s1
InChIKey
SPMKPKQNTFKRRN-NLLIVGSUSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-8-(2-methylpropyl)-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

895.4691 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.47638 288.5
[M+Na]+ 918.45832 289.2
[M-H]- 894.46182 278.5
[M+NH4]+ 913.50292 284.2
[M+K]+ 934.43226 262.3
[M+H-H2O]+ 878.46636 255.8
[M+HCOO]- 940.46730 284.9
[M+CH3COO]- 954.48295 287.6
[M+Na-2H]- 916.44377 292.5
[M]+ 895.46855 295.0
[M]- 895.46965 295.0
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.