CID 146684749

[asp3,dmadda5,dhb7]mc-lr

Structural Information

Molecular Formula
C47H70N10O12
SMILES
C/C=C\1/C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)O)/C)CCCN=C(N)N)C(=O)O)CC(C)C)C
InChI
InChI=1S/C47H70N10O12/c1-8-31-42(63)51-29(7)41(62)56-35(21-25(2)3)44(65)57-36(46(68)69)24-39(60)53-33(15-12-20-50-47(48)49)43(64)54-32(28(6)40(61)55-34(45(66)67)18-19-38(59)52-31)17-16-26(4)22-27(5)37(58)23-30-13-10-9-11-14-30/h8-11,13-14,16-17,22,25,27-29,32-37,58H,12,15,18-21,23-24H2,1-7H3,(H,51,63)(H,52,59)(H,53,60)(H,54,64)(H,55,61)(H,56,62)(H,57,65)(H,66,67)(H,68,69)(H4,48,49,50)/b17-16+,26-22+,31-8-/t27-,28-,29+,32-,33-,34+,35-,36+,37-/m0/s1
InChIKey
UYJLVJJFDLREAV-LWOOJXIGSA-N
Compound name
(2Z,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-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

966.51746 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.52474 299.8
[M+Na]+ 989.50668 297.8
[M-H]- 965.51018 289.5
[M+NH4]+ 984.55128 294.9
[M+K]+ 1005.4806 276.6
[M+H-H2O]+ 949.51472 264.9
[M+HCOO]- 1011.5157 295.1
[M+CH3COO]- 1025.5313 297.4
[M+Na-2H]- 987.49213 309.4
[M]+ 966.51691 307.9
[M]- 966.51801 307.9
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.