CID 155802111

[dm(1)adda5]mc-lr

Structural Information

Molecular Formula
C48H72N10O12
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)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/C[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C48H72N10O12/c1-26(2)24-37-45(65)57-39(47(68)69)29(5)41(61)54-35(16-13-23-51-48(49)50)44(64)53-34(20-18-27(3)17-19-33(70-9)25-32-14-11-10-12-15-32)28(4)40(60)55-36(46(66)67)21-22-38(59)58(8)31(7)43(63)52-30(6)42(62)56-37/h10-12,14-15,17-18,20,26,28-30,33-37,39H,7,13,16,19,21-25H2,1-6,8-9H3,(H,52,63)(H,53,64)(H,54,61)(H,55,60)(H,56,62)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b20-18+,27-17+/t28-,29-,30+,33+,34-,35-,36+,37-,39+/m0/s1
InChIKey
IPPFKMQSFNLDEL-WCJDNOPASA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,6R)-6-methoxy-3-methyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-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

980.53314 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.54042 308.0
[M+Na]+ 1003.5224 307.1
[M-H]- 979.52586 297.7
[M+NH4]+ 998.56696 303.4
[M+K]+ 1019.4963 283.7
[M+H-H2O]+ 963.53040 274.2
[M+HCOO]- 1025.5313 303.4
[M+CH3COO]- 1039.5470 305.5
[M+Na-2H]- 1001.5078 317.3
[M]+ 980.53259 316.0
[M]- 980.53369 316.0
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.