CID 473580

Mebmt(6,7-dihydro-8-azido)-1-csa

Structural Information

Molecular Formula
C63H114N14O12
SMILES
CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N(C(C(=O)N1)[C@@H]([C@H](C)CCCCN=[N+]=[N-])O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)C)CC(C)C)C)C
InChI
InChI=1S/C63H114N14O12/c1-25-44-58(84)70(17)34-49(78)71(18)46(31-36(4)5)60(86)75(22)50(39(10)11)62(88)72(19)45(30-35(2)3)55(81)66-42(15)54(80)67-43(16)57(83)73(20)47(32-37(6)7)59(85)74(21)48(33-38(8)9)61(87)76(23)51(40(12)13)63(89)77(24)52(56(82)68-44)53(79)41(14)28-26-27-29-65-69-64/h35-48,50-53,79H,25-34H2,1-24H3,(H,66,81)(H,67,80)(H,68,82)/t41-,42+,43-,44+,45+,46+,47+,48+,50+,51+,52?,53-/m1/s1
InChIKey
WMKZHWDPCILWPK-NCXXNHSYSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-33-[(1R,2R)-6-azido-1-hydroxy-2-methylhexyl]-30-ethyl-1,4,7,10,12,15,19,22,25,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1258.874 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1259.8813 361.7
[M+Na]+ 1281.8632 362.7
[M-H]- 1257.8667 352.9
[M+NH4]+ 1276.9078 358.0
[M+K]+ 1297.8372 328.8
[M+H-H2O]+ 1241.8713 332.5
[M+HCOO]- 1303.8722 357.0
[M+CH3COO]- 1317.8879 357.6
[M+Na-2H]- 1279.8487 374.6
[M]+ 1258.8735 380.4
[M]- 1258.8745 380.4
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.