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

50
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

patents stripe