CID 146684737

[d-asp3,dmadda5]mc-lr

Structural Information

Molecular Formula
C47H70N10O12
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[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)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)O)/C
InChI
InChI=1S/C47H70N10O12/c1-25(2)21-35-44(65)56-36(46(68)69)24-38(59)52-33(15-12-20-50-47(48)49)43(64)53-32(17-16-26(3)22-27(4)37(58)23-31-13-10-9-11-14-31)28(5)40(61)54-34(45(66)67)18-19-39(60)57(8)30(7)42(63)51-29(6)41(62)55-35/h9-11,13-14,16-17,22,25,27-29,32-37,58H,7,12,15,18-21,23-24H2,1-6,8H3,(H,51,63)(H,52,59)(H,53,64)(H,54,61)(H,55,62)(H,56,65)(H,66,67)(H,68,69)(H4,48,49,50)/b17-16+,26-22+/t27-,28-,29+,32-,33-,34+,35-,36+,37-/m0/s1
InChIKey
FYRAXCGEXQMBHA-RHFXSWBISA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-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

966.51746 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.52474 303.2
[M+Na]+ 989.50668 301.6
[M-H]- 965.51018 293.3
[M+NH4]+ 984.55128 298.5
[M+K]+ 1005.4806 279.3
[M+H-H2O]+ 949.51472 268.8
[M+HCOO]- 1011.5157 298.6
[M+CH3COO]- 1025.5313 300.8
[M+Na-2H]- 987.49213 313.0
[M]+ 966.51691 312.1
[M]- 966.51801 312.1
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.