CID 146684715

Mc-va

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)C(C)C)C(=O)O)C)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C45H65N7O12/c1-23(2)36-43(59)51-37(45(62)63)27(6)39(55)46-28(7)40(56)48-32(18-17-24(3)21-25(4)34(64-11)22-31-15-13-12-14-16-31)26(5)38(54)49-33(44(60)61)19-20-35(53)52(10)30(9)42(58)47-29(8)41(57)50-36/h12-18,21,23,25-29,32-34,36-37H,9,19-20,22H2,1-8,10-11H3,(H,46,55)(H,47,58)(H,48,56)(H,49,54)(H,50,57)(H,51,59)(H,60,61)(H,62,63)/b18-17+,24-21+/t25-,26-,27-,28-,29+,32-,33+,34-,36-,37+/m0/s1
InChIKey
IFVHFRYOHFIXJA-JDFQIOQSSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8-propan-2-yl-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

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.47638 289.7
[M+Na]+ 918.45832 290.6
[M-H]- 894.46182 279.9
[M+NH4]+ 913.50292 285.5
[M+K]+ 934.43226 263.1
[M+H-H2O]+ 878.46636 257.1
[M+HCOO]- 940.46730 286.2
[M+CH3COO]- 954.48295 288.9
[M+Na-2H]- 916.44377 293.6
[M]+ 895.46855 296.6
[M]- 895.46965 296.6
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.