CID 146684720

[d-asp3,ser7]mc-lr

Structural Information

Molecular Formula
C47H72N10O13
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@@H](NC(=O)CC[C@@H](NC1=O)C(=O)O)CO)C)CC(C)C)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C47H72N10O13/c1-25(2)20-34-43(64)57-35(46(68)69)23-39(60)52-32(14-11-19-50-47(48)49)42(63)54-31(16-15-26(3)21-27(4)37(70-7)22-30-12-9-8-10-13-30)28(5)40(61)55-33(45(66)67)17-18-38(59)53-36(24-58)44(65)51-29(6)41(62)56-34/h8-10,12-13,15-16,21,25,27-29,31-37,58H,11,14,17-20,22-24H2,1-7H3,(H,51,65)(H,52,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H,66,67)(H,68,69)(H4,48,49,50)/b16-15+,26-21+/t27-,28-,29+,31-,32-,33+,34-,35+,36-,37-/m0/s1
InChIKey
YWSITNAXFNIQML-MJDATHQWSA-N
Compound name
(2S,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-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

984.528 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.53528 301.8
[M+Na]+ 1007.5172 299.5
[M-H]- 983.52072 291.5
[M+NH4]+ 1002.5618 296.8
[M+K]+ 1023.4912 278.4
[M+H-H2O]+ 967.52526 267.1
[M+HCOO]- 1029.5262 296.9
[M+CH3COO]- 1043.5419 299.1
[M+Na-2H]- 1005.5027 311.4
[M]+ 984.52745 308.7
[M]- 984.52855 308.7
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.