CID 155801660

Mc-ahar

Structural Information

Molecular Formula
C47H70N10O12
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(=O)O)C)CCCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C47H70N10O12/c1-25(23-26(2)36(69-9)24-32-15-11-10-12-16-32)18-19-33-27(3)39(59)55-35(45(65)66)20-21-37(58)57(8)31(7)43(63)52-29(5)41(61)51-30(6)42(62)56-38(46(67)68)28(4)40(60)54-34(44(64)53-33)17-13-14-22-50-47(48)49/h10-12,15-16,18-19,23,26-30,33-36,38H,7,13-14,17,20-22,24H2,1-6,8-9H3,(H,51,61)(H,52,63)(H,53,64)(H,54,60)(H,55,59)(H,56,62)(H,65,66)(H,67,68)(H4,48,49,50)/b19-18+,25-23+/t26-,27-,28-,29+,30-,33-,34-,35+,36-,38+/m0/s1
InChIKey
BMWJSAZEZUBFNG-HQXMUDDSSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[4-(diaminomethylideneamino)butyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,8,12,19-pentamethyl-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

966.51746 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.52474 305.4
[M+Na]+ 989.50668 304.4
[M-H]- 965.51018 295.1
[M+NH4]+ 984.55128 300.8
[M+K]+ 1005.4806 281.2
[M+H-H2O]+ 949.51472 271.7
[M+HCOO]- 1011.5157 300.9
[M+CH3COO]- 1025.5313 303.0
[M+Na-2H]- 987.49213 314.6
[M]+ 966.51691 313.4
[M]- 966.51801 313.4
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.