CID 146683807

[d-asp3]mc-rhar

Structural Information

Molecular Formula
C49H75N13O12
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)CCCN=C(N)N)C(=O)O)CCCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C49H75N13O12/c1-27(24-28(2)38(74-7)25-32-14-9-8-10-15-32)18-19-33-29(3)41(65)60-36(46(70)71)20-21-40(64)62(6)31(5)43(67)56-30(4)42(66)59-35(17-13-23-55-49(52)53)45(69)61-37(47(72)73)26-39(63)57-34(44(68)58-33)16-11-12-22-54-48(50)51/h8-10,14-15,18-19,24,28-30,33-38H,5,11-13,16-17,20-23,25-26H2,1-4,6-7H3,(H,56,67)(H,57,63)(H,58,68)(H,59,66)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,27-24+/t28-,29-,30+,33-,34-,35-,36+,37+,38-/m0/s1
InChIKey
PNAKPAPXVBSBCP-ZFXYJWGJSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-15-[4-(diaminomethylideneamino)butyl]-8-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-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

1037.5658 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1038.5731 314.5
[M+Na]+ 1060.5550 311.0
[M-H]- 1036.5585 304.4
[M+NH4]+ 1055.5996 309.4
[M+K]+ 1076.5290 292.8
[M+H-H2O]+ 1020.5631 279.5
[M+HCOO]- 1082.5640 309.0
[M+CH3COO]- 1096.5797 310.8
[M+Na-2H]- 1058.5405 329.7
[M]+ 1037.5653 323.2
[M]- 1037.5663 323.2
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.